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The molecule of 2-Biphenyl Carboxylic Acid (2BCA), which contains peculiar features, was explored making use of density functional theory (DFT) and experimental approaches in the area of quantum computational research. The optimised structure, atomic charges, vibrational frequencies, electrical properties, electrostatic potential surface (ESP), natural bond orbital analysis and potential energy surface (PES) were obtained applying the B3LYP approach with the 6-311++ G (d,p) basis set.. The 2BCA molecule was examined for possible conformers using a PES scan. The methods applied for spectral analyses included FT-IR, FT-RAMAN, NMR, and UV-Vis results. Vibrational frequencies for all typical modes of vibration were found using the Potential Energy Distribution (PED) data. The UV-Vis spectrum was simulated using the TD-DFT technique, which is also seen empirically. The Gauge-Invariant Atomic Orbital (GIAO) approach was employed to model and study the 13 C and 1 H NMR spectra of the 2BCA molecule in a CDCL3 solution. The spectra were then exploited experimentally to establish their chemical shifts. To predict the donor and acceptor interaction, the NBO analysis was used. The electrostatic potential surface was employed to anticipate the locations of nucleophilic and electrophilic sites. Hirshfeld surfaces and their related fingerprint plots are exploited for the investigation of intermolecular interactions. Reduced Density Gradient (RDG) helps to measure and illustrate electron correlation effects, offering precise insights into chemical bonding, reactivity, and the electronic structure of 2BCA. According to Lipinski and Veber's drug similarity criteria, 2BCA exhibits the typical physicochemical and pharmacokinetic properties that make it a potential oral pharmaceutical candidate. According to the findings of a molecular docking study, the 2BCA molecule has promise as a treatment agent for the Nipah virus (PDB ID: 6 EB9), which causes severe respiratory and neurological symptoms in humans., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

It is well-established that the dam and seqA genes act in the biofilm production in Salmonella. However, the molecular basis underlying this activity remains unexplored. This study aims to address this gap in the literature. In this study, comparative Fourier Transform Infrared (FT-IR) Spectroscopy and Raman spectral analyses were conducted to investigate the molecular basis of decreases in swimming, swarming motility, and biofilm characteristics observed in the dam and seqA gene mutants of S. Typhimurium DMC4 wild-type strain. The comparative analysis revealed a pronounced reduction in proteins, lipids, carbohydrates, and nucleic acids within the biofilm structures of mutant strains. These findings confirm that these macromolecules are crucial for the integrity and functionality of biofilm structures. FT-IR analysis showed that while amide-I bands decreased in the biofilm structures of mutant strains, amide-II bands increased compared to the wild-type strain. Similarly, Raman analyses indicated an increase in amide-IV bonds and a decrease in amide-V bonds. The parallelism between FT-IR and Raman spectral analysis results, particularly regarding amide I, amide V, amide II, and amide IV bands, is noteworthy. Additionally, these findings may lead to the development of markers for rapidly diagnosing transitions from planktonic to biofilm form in Salmonella. The substantial decrease in β-glucans and lipids, including cellulose, within the biofilm matrix of mutant strains highlights the critical role these polymers play in swimming and swarming motility. Given the clinical and industrial importance of Salmonella biofilms, it is crucial to develop strategies to prevent biofilm formation and identify target molecules that can inhibit biofilm formation. The results of our study suggest that β-glucans and amides are essential targets in the effort to combat Salmonella biofilms., (© 2024. The Author(s) under exclusive licence to Sociedade Brasileira de Microbiologia.)

Forensic entomology plays an important role in medicolegal investigations by using insects, primarily flies, to estimate the time of colonization. This estimation relies on the development of the flies found at the (death) scene and can be affected (and sometimes corrected) by external factors, such as temperature and humidity, and internal factors, such as species and sex. This study leverages infrared (IR) spectroscopy combined with machine learning models-Partial Least Squares Discriminant Analysis (PLS-DA) and eXtreme Gradient Boosting trees Discriminant Analysis (XGBDA)-to differentiate between male and female Cochliomyia macellaria larvae, commonly found on human remains. Significant vibrational differences were detected in the infrared spectra of third instar C. macellaria larvae, with distinct peaks showing variations in relative absorbance between sexes, suggesting differences in biochemical compositions such as cuticular proteins and lipids. The application of PLS-DA and XGBDA yielded high classification accuracies of about 94% and 96%, respectively, with female spectra consistently having higher sensitivity than males. This non-destructive approach offers the potential to refine supplemental post-mortem interval estimations significantly, enhancing the accuracy of forensic analyses., (© 2024 American Academy of Forensic Sciences.)

This study investigates a novel approach for enhancing methylene blue (MB) removal from water using a composite of endophytic Trichoderma mate and multi-walled carbon nanotubes (MWCNTs). For the first time, a unique combination of simplex-lattice design and decision tree learning algorithm was employed to optimize MB removal. This innovative approach effectively identified the optimal composite ratio of hyphal mate (0.5354 g/L) and MWCNTs (0.4646 g/L) for maximizing MB removal, which achieved remarkable removal efficiency ranging from 63.50 to 95.78 % depending on the combination used. The DT model further demonstrated promising potential for predicting MB removal efficiency. SEM revealed a unique hybrid material formed by the intertwining or entrapment of MWCNTs within the hyphal network of Trichoderma mate. FT-IR analysis confirmed the presence of novel functional groups on the MWCNTs' surface at 2438.79 and 528.25 cm -1 , likely due to interactions with the endophytic fungi's biomolecules. These functional groups presumably act as reducing and stabilizing agents, promoting efficient MB adsorption. This research paves the way for utilizing the combined biological and chemical approach (fungal biomass and MWCNTs) in bioremediation applications. The findings suggest significant potential for practical applications in wastewater treatment, providing an eco-friendly and cost-effective method for dye removal. Furthermore, the proposed method shows promise for scaling up to industrial wastewater treatment and applicability in resource-limited settings, offering a sustainable solution for global water pollution challenges. Further investigations with larger datasets incorporating additional influencing factors are necessary to refine the predictive power of the DT model for practical applications., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Author(s).)

Infections resulting from microorganisms pose an ongoing global public health challenge, necessitating the constant development of novel antimicrobial approaches. Utilizing photocatalytic materials to generate reactive oxygen species (ROS) presents an appealing strategy for combating microbial threats. In alignment with this perspective, sodium titanate nanotubes were prepared by scalable hydrothermal method using TiO 2 and NaOH. Ag, Au, and Ag/Au-modified titanate nanotubes (TNTs) were prepared by a cost-effective and simple ion-exchange method. All samples were characterized by XRD, FT-IR, HRTEM, and DLS techniques. HRTEM images indicated that the tubular structure was preserved in all TNTs even after the replacement of Na + with Ag + and/or Au 3+ ions. The antibacterial activity in dark and sunlight conditions was evaluated using different bacterial strains, Staphylococcus aureus , Escherichia coli , and Pseudomonas aeruginosa . The results showed that while a low bacterial count (∼log 5 cells per well) was used for inoculation, the TNTs exhibited no antibacterial activity against the three bacterial strains, regardless of whether they were tested under light or dark conditions. However, the plasmonic nanoparticle-decorated TNTs showed remarkable activity in the dark. Additionally, Ag/Au-TNTs demonstrated significantly higher activity in the dark compared with either Ag-TNTs or Au-TNTs alone. Notably, under dark conditions, the Au/Ag-TNTs achieved log reductions of up to 4.5 for P. aeruginosa , 5 for S. aureus , and 3.7 for E. coli . However, when exposed to sunlight, Au/Ag-TNTs resulted in a complete reduction (log reduction ∼9) for P. aeruginosa and E. coli . The combination of two plasmonic nanoparticles (Ag/Au) decorated on the surface of TNTs showed synergetic bactericidal activity under both dark and light conditions. Ag/Au-TNTs could be explored to design surfaces that are responsive to visible light and exhibit antimicrobial properties.

An attempt has been made to assess the α-amylase inhibitory activity of a phytochemical compound extracted and purified from the leaf extract of Leptadenia lanceolata . The total yield of the crude leaf extract was 11.42% and among the different solvents involved in this study, hexane and ethyl acetate at 7:3 was effective in the separation of phytochemical compounds. Hexane and ethyl acetate at 25:75% ratios (elution S4) were found greater in inhibiting α-amylase enzyme (83%). The most abundant compound found was Phytol (3,7,11,15-tetramethyl-2-hexadecen-1-ol) and its derivatives. It resulted that the binding energy for acarbose and phytol were -8.1 kcal/mol and -5.9 kcal/mol respectively. However, the binding affinity was greater in the case of acarbose than phytol and the binding sites are different for both the ligands. Therefore, this study adds scientific evidence of the α-amylase inhibitory activity of phytol derived from the leaf extract of L. lanceolata .

Ammi majus L. is a rich source of coumarins in addition to various flavonoids, alkaloids, and terpenoids. Medicinal products of Ammi majus seed, with sunlight exposure, are worldwide used for the treatment of vitiligo (pale-white patches on the skin). To increase the content of seed-coumarins and to investigate the physiological reasons in this respect, two net-house experiments were conducted using foliar-spray treatments (0, 25, 50, 100 and 200 mg L -1 ) of salicylic acid (SA) (Experiment 1) and putrescine (PUT) (Experiment 2). All studied parameters were improved due to the foliar application of both growth elicitors (SA and PUT). The best outcomes for SA and PUT were obtained at 50 mg L -1 which maximally increased the growth characteristics, physiological and biochemical attributes, and seed quality parameters. In comparison to the control, 50 mg L -1 of SA and PUT increased the chlorophyll content by 26.3% and 25.5%, carotenoid content by 31.4% and 18.5%. In addition 50 mg L -1 of both SA and PUT gives the best results of FTIR (Fourier Transform Infrared Spectrophotometer) & XRD (X-ray Diffraction) analysis. In GC-MS analysis, 50 mg L -1 of SA and PUT increases the Methoxsalen content (17.44 and 16.81%) and 7H-Furo[3,2-g]. Bown (1995) [1] Benzopyran-7-one, 4,9-dimethoxy content(14.92 and 13.93%) and p-camphorene content (13.11 and 12.27%) in contrast to the control. Other important constituents were Pimpinellin (6.31 and 4.08%), Bergapten (8.72 and 6.220, Isospathulenol (7.80 and 2.47), Octadecenoic acid (5.78 and 3.59) and Vitamin E (1.48 and 0.16)., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024. Published by Elsevier B.V.)

To efficiently harness resources from Pinus koraiensis seed scales, a type of forestry waste, rigorous studies on the extraction, purification, stability, and free radical scavenging capacity of the proanthocyanidins derived from these seed scales were conducted. Kinetic models showed that under ultrasonic conditions, the proanthocyanidins content reached 2.66 mg/g within 0.5 h. The optimal storage parameters include darkness, 4 °C, and pH 4. The degrees of polymerization of the mixture and the high- and low-polymer components were 4.89, 7.42 and 3.07, respectively, with the low-polymer component exhibiting the highest radical scavenging activity. Through HPLC-QE-MS/MS, 1 H NMR, and FT-IR analyses, we identified proanthocyanidin B1, proanthocyanidin B2, (-)-epicatechin, and polymeric trimer esters. The Pinus koraiensis proanthocyanidins exhibited a high molecular weight, a complex internal molecular structure, and commendable stability, with crystallization requiring elevated temperatures. Therefore, the proanthocyanidins from Pinus koraiensis seed scales have emerged as highly promising novel natural antioxidants., Competing Interests: Declaration of competing interest The authors declare that we have no significant competing financial, professional, or personal interests that might have influenced the performance or presentation of the work described in this manuscript., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Background and Aims: This study investigated the biochemical components present in the leaves of Cissus assamica . The primary aim was to analyze these components using advanced techniques and assess their potential therapeutic applications., Methodology: Fourier Transform Infrared (FT-IR) spectroscopy, Gas Chromatography-Mass Spectrometry (GC-MS), and Mass Spectral analysis were employed to identify and characterize the compounds in Cissus assamica leaves. The mass spectra of each compound were compared with data from the Wiley and NIST libraries to determine their names, molecular masses, and chemical structures. FT-IR analysis identified characteristic functional groups by their specific frequencies., Results and Discussion: FT-IR spectroscopic analysis revealed significant molecular vibrations at frequencies of 3265.63, 2853.81, 1638.60, 1469.21, and 1384.95 cm⁻¹, indicating the presence of specific functional groups. The GC-MS analysis identified distinct compounds, such as "aR-Turmerone," "Curlone," "7,8-Epoxylanostan-11-ol, 3-acetoxy-," "13-Docosenamide, (Z)-," "Phenol, 3,5-bis(1,1-dimethylethyl)-," "9,19-Cyclolanostan-3-ol, 24,24-epoxymethano-, acetate," and "Quinoline-5,8-dione-6-ol, 7-[[(4-cyclohexylbutyl)amino]methyl]-." These compounds exhibited potential therapeutic applications. Their cytotoxic, antimicrobial, antidiarrheal, anti-hyperglycemic, and pain-relieving properties were evaluated by comparing them with reference ligands targeting specific receptors, including dihydrofolate reductase (DHFR), epidermal growth factor receptor (EGFR), kappa opioid receptor (KOR), glucose transporter 3 (GLUT 3), and cyclooxygenase 2 (COX-2)., Conclusion: The results of this study suggest that Cissus assamica leaves contain bioactive compounds with potential therapeutic benefits for treating infections, diarrhea, hyperglycemia, and pain. However, further research is needed to conduct comprehensive phytochemical screening and establish the precise mechanisms of action for the crude extract or the plant-derived compounds., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. All authors have thoroughly reviewed and endorsed the final version of the manuscript. Mohammad Abdullah Taher and Mala Khan had complete access to all study data and assumed full responsibility for data integrity and accuracy of analysis., (© 2024 The Author(s). Health Science Reports published by Wiley Periodicals LLC.)

This study aimed to evaluate the impact of temperature on the potential extraction of bioactive compounds from aqueous hop extract samples. The main bioactive components were characterised and analysed by LC-MS/MS, FT-IR, phenolic compounds and total flavonoids. Antifungal activity was evaluated in vitro and in vivo in bell peppers. LC-MS/MS analysis demonstrated increases and decreases of bioactive compounds in both extracts depending on the extraction temperature of 25 or 65 °C. The bioactive compounds showed significant changes in the bands between 2786 to 3600 cm -1 and 1022 to 1729 cm -1 in the FT-IR spectrum. The highest antifungal activity against the microorganisms was observed in the Ekuanot MT extract at an extraction temperature of 65 °C. The in vivo test with bell peppers presented antifungal activity during five days of evaluation under normal environmental conditions without refrigeration, presenting ≤ 52% of the disease due to F. oxysporum and A. solani .

As hair dyeing gains popularity across all age groups, concerns about the potential damage caused by chemical treatments are also on the rise. Chemical dyes have a multifaceted impact on hair fibers, affecting their morphology, physical structure, and protein composition. In a comprehensive study, we investigated the alterations in morphological and mechanical properties, as well as the chemical composition of hair fibers following continuous dyeing. Our analysis employed various techniques, including atomic force microscopy (AFM), Fourier transform infrared (FT-IR) spectroscopy, and tensile strength measurements. To assess the cumulative damage resulting from repeated dyeing, we progressively increased the number of dyeing up to 10. Surprisingly, even a single dyeing session inflicted noticeable harm on the hair. However, the detrimental effects escalated significantly when hair underwent three or more consecutive dye treatments. While the mechanical properties and protein composition exhibited non-linear changes with increasing the number of dyeing, we observed that nanoscale damage to the cuticle surface intensified proportionally with the number of dyeing. These results highlight the critical need to consider the impacts of hair dyeing practices on both the health and the structural integrity of hair., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors. Published by Elsevier Ltd.)

Background: Dissection of complex plant cell wall structures demands a sensitive and quantitative method. FTIR is used regularly as a screening method to identify specific linkages in cell walls. However, quantification and assigning spectral bands to particular cell wall components is still a major challenge, specifically in crop species. In this study, we addressed these challenges using ATR-FTIR spectroscopy as it is a high throughput, cost-effective and non-destructive approach to understand the plant cell wall composition. This method was validated by analysing different varieties of mungbean which is one of the most important legume crops grown widely in Asia., Results: Using standards and extraction of a specific component of cell wall components, we assigned 1050-1060 cm -1 and 1390-1420 cm -1 wavenumbers that can be widely used to quantify cellulose and lignin, respectively, in Arabidopsis, Populus, rice and mungbean. Also, using KBr as a diluent, we established a method that can relatively quantify the cellulose and lignin composition among different tissue types of the above species. We further used this method to quantify cellulose and lignin in field-grown mungbean genotypes. The ATR-FTIR-based study revealed the cellulose content variation ranges from 27.9% to 52.3%, and the lignin content variation ranges from 13.7% to 31.6% in mungbean genotypes., Conclusion: Multivariate analysis of FT-IR data revealed differences in total cell wall (600-2000 cm -1 ), cellulose (1000-1100 cm -1 ) and lignin (1390-1420 cm -1 ) among leaf and stem of four plant species. Overall, our data suggested that ATR-FTIR can be used for the relative quantification of lignin and cellulose in different plant species. This method was successfully applied for rapid screening of cell wall composition in mungbean stem, and similarly, it can be used for screening other crops or tree species., (© 2024. The Author(s).)

This study investigated the potential applications of Enterococcus hirae MLG3-25-1 exopolysaccharides (EPS), with a focus on their isolation, identification, production, and functional characteristics. After the bacterial strain was cultured in De Man-Rogosa-Sharpe (MRS) medium containing 1% glucose at 37 °C, the EPS was refined, and the highest yield of 0.85 mg/mL was achieved at the 24-h incubation period. Enterococcus hirae MLG3-25-1 was found to be able to produce EPS. The study explored the microstructure of the EPS, which resembles polysaccharide sheets with smooth surfaces, through scanning electron microscope (SEM) analysis. Through Fourier transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance (NMR) analysis, the chemical composition, aligning with glycosidic bond characteristics, has been deciphered. Furthermore, the antimicrobial and antibiofilm activities against pathogenic bacteria, particularly Bacillus sp., demonstrated potential applications in combating antibiotic resistance. The EPS exhibited notable antioxidant activity (89.36% DPPH scavenging), along with high water-holding capacity (575%), emulsifying activity, and flocculation activity, suggesting its potential as a stabilizing agent in the food industry. Overall, this study provides a comprehensive characterization of Enterococcus hirae MLG3-25-1 EPS, emphasizing its diverse applications in antimicrobial, antioxidant, and food-related industries. These findings lay the groundwork for further exploration and utilization of this EPS in various sectors., (© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

Polyhydroxyalkanoates (PHAs) constitute a principal group of bio-degradable polymers that are produced by certain microbes under limited supply of nutrients. PHA is a linear polyester that comprises of 3-hydroxy fatty acid monomers. Triacylglycerol acylhydrolases are known to catalyze the hydrolysis of ester linkages and in turn they are beneficial in the degradation of PHA. In present study, lipase-catalyzed degradation of PHA synthesized by Priestia megatarium POD1 was monitored. A gene from thermotolerant Bacillus subtilis TTP-06 that was capable of expressing lipase enzyme was amplified by PCR, cloned into a pTZ57R/T-vector, transferred to an expression vector pET-23a (+) and expressed in Escherichia coli BL21 (DE3) cells. The recombinant enzyme purified to 19.37-fold had a molecular weight of 30 kDa (SDS-PAGE analysis). Scanning Electron Microscopy (SEM) revealed changes in the surface morphology of native and treated PHA films. Further, changes in molecular vibrations were confirmed by Fourier Transform Infrared Spectroscopy., Supplementary Information: The online version contains supplementary material available at 10.1007/s12088-024-01329-z., (© Association of Microbiologists of India 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.)

Spent mushroom substrates (SMSs) and mushroom basal bodies (MBBs) are significant by-products because of their nutrient content even after harvesting. This study aimed to evaluate the effect of these two by-products, derived from Agaricus bisporus (Ab) and Cyclocybe cylindracea (Cc) cultivation, as potential growth and biochemical composition add-value enhancers of edible mushroom mycelia such as Pleurotus ostreatus , C. cylindracea , and Lentinula edodes . Fungal growth substrates enriched with SMS and MBB extracts significantly affected the growth of mushroom mycelia. In particular, on P. ostreatus , the MBBs Ab and Cc extracts determined an increase in mycelial weight by 89.5%. Also, by-products influenced mushrooms' mycelial texture, which appeared more floccose and abundant in growth. FT-IR analysis showed that L. edodes mycelium, grown on MBB substrates, showed the highest increase in bands associated with proteins and chitin. Results demonstrated that mushroom by-products enhance mycelial growth and confer an enrichment of compounds that could increase mycelial resistance to pathogens and make a nutraceutical improvement.

Microplastics (MPs) are contaminants widely distributed in marine ecosystems. Only few studies approached MP interactions with marine plants, which are considered potential traps for MPs. Here, we determined MPs' densities and types associated with stranded macroalgae on a eutrophic beach in Guanabara Bay. Our results showed that red algae exhibited higher MP densities (1.48 MPs g -1 ), possibly due to their more branched thalli, than green algae (0.27 MPs g -1 ). The predominant MP types were blue and white fragments <3 mm in size and polymers were classified as polyethylene and polyvinyl chloride in fragments, and polypropylene in fibers. The higher densities of MPs in algae seemed to be influenced by the inner bay waters. The densities of MPs associated with algae from Guanabara Bay surpassed those reported in other studies. High MPs densities increase the chances that organisms associated with algae entangle or ingest MPs, impacting their health and survival., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

The total phenolic content (TPC) and antioxidant capacity (TAC) of haskap berries cultivated in various locations across Alberta were analyzed using attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy. The Folin-Ciocalteu assay was used to determine TPC, while TAC was quantified by 2,2-diphenyl-1-picrylhydrazl radicals (DPPH) assay and oxygen radical absorbance capacity (ORAC) assay. Three tenfold cross-validated partial least-squares regression (PLSR) models and three fivefold cross-validated deep learning models were developed separately based on FT-IR spectra collected from 22 haskap berry samples and their corresponding reference values determined through Folin-Ciocalteu, DPPH, and ORAC assays. The deep learning models (R 2  = 0.95, 0.93, and 0.90 for Folin-Ciocalteu, DPPH, and ORAC assays, respectively) demonstrated better prediction capability compared to the PLSR models (R 2  = 0.74, 0.72, and 0.66 for Folin-Ciocalteu, DPPH, and ORAC assays, respectively). In addition, PLS loading plots indicated that phenolic contents and polysaccharides in haskap berries could contribute to their antioxidant capacity. Using ATR-FTIR to estimate the TPC and TAC of fruits offers a rapid alternative to the conventional chemical assays., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

In this study, the molecular, electronic, and chemical properties of the drug hydrochlorothiazide (HCTZ) are determined after cocrystallization with 4-aminobenzoic acid (4-ABA). Analysis has been performed to understand how those variations lead to alteration of physical properties and chemical reactivity in the cocrystal HCTZ-4ABA. IR and Raman characterizations were performed along with quantum chemical calculations. A theoretical investigation of hydrogen bonding interactions in HCTZ-4ABA has been conducted using two functionals: B3LYP and wB97X-D. The results obtained by B3LYP and wB97X-D are compared which leads to the conclusion that B3LYP is the best applied function (density functional theory) to obtain suitable results for spectroscopy. The chemical reactivity descriptors are used to understand various aspects of pharmaceutical properties. Natural bond orbital (NBO) analysis and quantum theory of atoms (QTAIM) are used to analyze nature and strength of hydrogen bonding in HCTZ-4ABA. QTAIM analyzed moderate role of hydrogen bonding interactions in HCTZ-4ABA. The calculated HOMO-LUMO energy gap shows that HCTZ-4ABA is chemically more active than HCTZ drug. These chemical parameters suggest that HCTZ-4ABA is chemically more reactive and softer than HCTZ. The results of this study suggest that cocrystals can be a good alternative for enhancing physicochemical properties of a drug without altering its therapeutic properties., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024. Published by Elsevier B.V.)

An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][Fe III (TpivPP)(CO 3 )]·C 6 H 5 Cl·3H 2 O ( I ) has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis( o -pivalamidophenyl)porphinato)ferrate(III) was also established by XRD. The iron atom is hexa-coordinated by the four nitrogen atoms of the pyrrol rings and the two oxygen atoms of the CO 3 2- group. Complex I , characterized as a ferric high-spin complex (S = 5/2), presented higher Fe-Np (2.105(6) Å) and Fe-P C (0.654(2) Å) distances. Both X-ray molecular structure and Hirshfeld surface analysis results show that the crystal packing of I is made by C-H⋯O and C-H⋯Cg weak intermolecular hydrogen interactions involving neighboring [Fe III (TpivPP)(CO 3 )] - ion complexes. Computational studies were carried out at DFT/B3LYP-D3/LanL2DZ to investigate the HOMO and LUMO molecular frontier orbitals and the reactivity within the studied compound. The stability of compound I was investigated by analyzing both intra- and inter-molecular interactions using the 2D and 3DHirshfeld surface (HS) analyses. Additionally, the frontier molecular orbital (FMO) calculations and the molecular electronic potential (MEP) analyses were conducted to determine the electron localizations, electrophilic, and nucleophilic regions, as well as charge transfer (ECT) within the studied system.

Oral bioavailability of glibenclamide (Glb) was appreciably improved by the formation of an amorphous solid dispersion with Poloxamer-188 (P-188). Poloxamer-188 substantially enhanced the solubility and thereby the dissolution rate of the biopharmaceutics classification system (BCS) class II drug Glb and simultaneously exhibited a better stabilizing effect of the amorphous solid dispersion prepared by the solvent evaporation method. The physical state of the dispersed Glb in the polymeric matrix was characterized by differential scanning calorimetry, X-ray diffraction, scanning electron microscope and Fourier transform infrared studies. In vitro drug release in buffer (pH 7.2) revealed that the amorphous solid dispersion at a Glb-P-188 ratio of 1:6 (SDE 4 ) improved the dissolution of Glb by 90% within 3 h. A pharmacokinetic study of the solid dispersion formulation SDE 4 in Wistar rats showed that the oral bioavailability of the drug was greatly increased as compared with the market tablet formulation, Daonil®. The formulation SDE 4 resulted in an AUC 0-24h ~2-fold higher. The SDE 4 formulation was found to be stable during the study period of 6 months., (© 2024 John Wiley & Sons Ltd.)

The effect of varying extrusion conditions on the functional properties of hulless barley-mung bean (70:30) extruded snacks was investigated using response surface methodology with feed moisture (FM), barrel temperature (BT), and screw speed (SS) as process variables. Results revealed significant impacts on functional characteristics with varying extrusion conditions. Bulk density (BD) of extruded snacks ranged from 0.24 to 0.42 g/cm 3 , showing that lower FM and higher BT results in lower BD while it increased with increasing FM, SS, and BT. The expansion ratio (ER) of extruded snacks ranged between 2.03 and 2.33, showing BT and SS had a desirable positive effect, whereas increasing FM led to decreased ER. Increasing BT and SS depicted a negative effect on water absorption index, whereas FM showed positive effect, which ranged between 4.21 and 4.82 g/g. A positive effect on water solubility index was depicted by BT and SS, which ranges between 9.01% and 13.45%, as higher SS and BT led to starch degradation and increased solubility suggesting better digestibility. The hardness of extruded snacks ranged from 32.56 to 66.88 Newton (N), showing increasing FM increased hardness, whereas higher SS and BT resulted in lowering the hardness. Scanning electronic microscope (SEM) analysis revealed structural changes in extrudates in comparison with nonextruded flour, indicating starch gelatinization and pore formation affected by varying processing parameters. Shifts in absorption bands were observed in Fourier transform infrared spectroscopy (FT-IR), suggesting structural changes in starch and protein. Understanding the effects of extrusion parameters on product properties can help tailored production to meet consumers' preferences and the development of functional snacks with improved nutritional quality., (© 2024 Wiley Periodicals LLC.)

Recently, there has been a significant transition in the dietary preferences of consumers toward foods containing health-promoting compounds. In addition, as people's environmental awareness increases, they are increasingly looking for sustainable solutions. Palm oil, an oil used extensively by the food industry, does not fit these criteria. This study investigated the development of a complex oil blend consisting of commonly used vegetable oils such as corn, rapeseed, sunflower, and palm oil. The aim was to find the optimal blended oil and compare this combination with palm oil in terms of its oxidative stability, antioxidant capacity, and the composition of bioactive compounds (i.e., fatty acids, tocopherols, and carotenoids). Palm oil was found to have greater oxidative stability as a result of its increased concentration of saturated fatty acids. The optimal blended oil, which consisted of corn and rapeseed oil at a ratio of 4:3 w / w , inhibited the superior antioxidant activity, showing a ~33% increase in DPPH • inhibition activity. ATR-FTIR spectra further verified the existence of a significant quantity of saturated fatty acids in palm oil and unsaturated fatty acids in the blended oil. Finally, several correlation analyses revealed interesting connections between oil samples and investigated parameters. This work has the potential to establish a basis for the mass production of oil blends that possess high concentrations of antioxidant compounds and reduce the use of palm oil.

This study focused on isolating, identifying, and evaluating the trypanocidal potential against the hemoflagellate protozoan Trypanosoma cruzi of compounds from Parthenium incanum (Mariola), a plant used in traditional Mexican medicine to treat stomach and liver disorders. P. incanum has a wide distribution in Mexico. This study found that methanolic extracts of P. incanum , obtained by static maceration and successive reflux, had promising results. The fractions were compared using thin-layer chromatography (TLC) and those that showed similarities were mixed. A bioguided assay was performed with Staphylococcus aureus ATCC 25923, using agar diffusion and bioautography techniques to determine the preliminary biological activity. The fractions with antimicrobial activity were purified using a preparative thin-layer chromatography (PTLC) plate, obtaining the bioactive bandages that were subjected to a trypanocidal evaluation against the Ninoa strain of T. cruzi in its epimastigote stage. This revealed an IC 50 of up to 45 ± 2.5 µg/mL, in contrast to the values obtained from the crude extracts of less than 100 µg/mL. The TLC, Fourier-transform infrared spectroscopy (FT-IR), and high-performance liquid chromatography coupled with mass spectrometry (HPLC-MS) techniques were used to identify the compounds, demonstrating the presence of sesquiterpene lactones, parthenin, and coronopolin. We concluded that these compounds have the potential to inhibit T. cruzi growth.

In this study, the biodegradation properties of leather treated with various finishing chemicals were evaluated in order to enhance the sustainability of leather processing. We applied advanced analytical techniques, including FT-IR, thermogravimetric analysis (TGA), and solid-state NMR spectroscopy. Leather samples treated with different polymers, resins, bio-based materials, and traditional finishing agents were subjected to a composting process under controlled conditions to measure their biodegradability. The findings revealed that bio-based polyurethane finishes and acrylic wax exhibited biodegradability, while traditional chemical finishes like isocyanate and nitrocellulose lacquer showed moderate biodegradation levels. The results indicated significant differences in the biodegradation rates and the impact on plant germination and growth. Some materials, such as black pigment, nitrocellulose lacquer and wax, were beneficial for plant growth, while others, such as polyurethane materials, had adverse effects. These results support the use of eco-friendly finishes to reduce the environmental footprint of leather production. Overall, this study underscores the importance of selecting sustainable finishing chemicals to promote eco-friendly leather-manufacturing practices.

Soybean is scientifically known as Glycine max. It belongs to the Fabaceae family. It consists of a lot of bioactive phytochemicals like saponin, phenolic acid, flavonoid, sphingolipids and phytosterols. It also owns excellent immune-active effects in the physiological system. Soy and its phytochemicals have been found to have pharmacological properties that include anticancer, antioxidant, anti-hypercholesterolaemic, anti-diabetic, oestrogenic, anti-hyperlipidaemic, anti-inflammatory, anti-obesity, anti-hypertensive, anti-mutagenic, immunomodulatory, anti-osteoporotic, antiviral, hepatoprotective, antimicrobial, goitrogenic anti-skin ageing, wound healing, neuroprotective and anti-photoageing activities. Present study has been designed to set standard pharmacognostical extraction method, complexation of compounds, qualitative evaluation through phytochemical screening, identification by TLC, physicochemical properties, solubility profile, total phenolic, flavonoid content as well as analytical evaluation or characterisation like UV and FT-IR of methanolic extract of G. max. The final observations like physicochemical properties such as total ash value, LOD and pH were recorded. Phytochemical screenings show the presence of flavonoid, alkaloid, saponin, carbohydrate, tannins, protein, gums and mucilage, fixed oils and fats. The results were found significant. Further in silico studies proved creatinine and euparin to be potent wound healing agents., (© 2024 John Wiley & Sons Ltd.)

Two chemists employed a three-device rapid screening "toolkit" consisting of a handheld Raman spectrometer, transportable mass spectrometer, and portable Fourier transform infrared (FT-IR) spectrometer at an international mail facility (IMF) satellite laboratory to examine unknown (unlabeled/mislabeled) products for the presence of active pharmaceutical ingredients (APIs). Phase I of this project previously demonstrated that this toolkit was the most effective collection of instruments for identifying APIs in product types collected at IMFs during a nationwide mail blitz and Phase II of this project previously demonstrated that results generated using the toolkit during a satellite laboratory pilot program were as reliable as those generated by a full-service library when two or more of these instruments identify an API. This study (Phase III) described the results of the satellite laboratory toolkit during production mode and encompassed the period ranging from June 2021 through December 2022. During this study, a total of 858 products were examined on-site at the IMF. The satellite laboratory yielded conclusive results for 726 (84.6%) products, which were used to support regulatory action, and identified 132 (15.4%) products that required additional full-service laboratory analyses due to inconclusive results. The satellite and full-service laboratory verified/confirmed at least one API/related substance in 617 (71.9%) products. A total of 709 APIs/related substances were found in the 617 products, and 202 of these 709 compounds were unique/different. Overall, during Phases I through III of this program, 350 different substances have been identified in products collected at IMFs., (Published 2024. This article is a U.S. Government work and is in the public domain in the USA.)

Many optical applications, including free-space optical communications, lidar, and astronomical measurements, are impacted by the presence of light-scattering particles also known as obscurants. Scattering from particles consisting of sand, dust, dirt, and other substances can significantly degrade optical signals. For many obscurants, the index of refraction is dependent on the wavelength of light, and there exists a Christiansen wavelength (λ c ) at which scattering is at a minimum. At λ c the index of refraction of the scattering particles (n s ) matches that of the surrounding medium, in this case air (with refractive index n a ). This condition makes the scattering particulates almost invisible to the propagating light, minimizing scattering and increasing transmission at λ c . Previously, the authors showed a technique for measuring the index of refraction n (λ) and the extinction coefficient k (λ) using spectroscopic ellipsometry for various sand samples. Spectroscopic measurements on static sand samples demonstrated good agreement with the predicted spectral properties and highlighted the presence of a Christiansen feature near 8 µm. However, in outdoor environments, the scattering particles are never stationary but in a constant state of motion. In this work, spectroscopic measurements on dynamic sand samples (sand that is falling through the optical beam path) show two Christiansen features seen previously in predicted and observed static sand measurements. Additionally, we characterize, for the first time, transmission around a Christiansen feature using a tunable laser and show results consistent with other spectroscopic measurements., Competing Interests: Declaration of Conflicting InterestsThe authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

The current study focuses on examining the characteristics of biofuel obtained from the pyrolysis of Madhuca longifolia residues, since the selected forest residue was primarily motivated by its greater volatile matter content. The study used several analytical techniques to describe pyrolysis oil, char, and gas obtained from slow pyrolysis process conducted between 350 and 600 °C in a fixed-bed reactor. Initially, the effect of process temperature on product distribution was assessed to motivate maximum pyrolysis oil yield and found to be 44.2 wt% at pyrolysis temperature of 475 °C, while the yields of char and gas were 22.1 wt% and 33.7 wt%, respectively. In order to determine the suitability of the feedstock, the Madhuca longifolia residues were analyzed by TGA and FT-IR, which revealed that the feedstock could be a feasible option as an energy source. The characterization of pyrolysis oil, char, and gas has been done through various analytical methods like FT-IR, GC-MS, and gas chromatography. The physicochemical characteristics of the pyrolysis oil sample were examined, and the results showed that the oil is a viscous liquid with a lower heating value than conventional diesel. The FT-IR and GC-MS analysis of pyrolysis oil revealed the presence of increased levels of oxygenated chemicals, acids, and phenol derivatives. The findings of the FT-IR analysis of char indicated the existence of aromatic and aliphatic hydrocarbons. The increased carbon content in the char indicated the possibility of using solid fuel. Gas chromatography was used to examine the chemical structure of the pyrolysis gas, and the results showed the existence of combustible elements., (© 2024. The Author(s).)

The role of organic and inorganic elemental profiles in the growth, development, and secondary metabolite synthesis of plants is crucial, particularly concerning their medicinal value. However, comprehensive studies addressing both aspects are scarce. Hence, the present manuscript aims to investigate the potential use of Fourier transform infrared spectroscopy (FT-IR) and laser-induced breakdown spectroscopy (LIBS) techniques to obtain the functional groups and organic and inorganic elemental profiles of significant medicinal plants belonging to the Zingiberaceae family collected from two different geographic regions in India. The FT-IR analysis of the methanolic extracts shows the presence of aliphatic and aromatic alcohols, esters, ethers, carboxyl compounds, and their derivatives. In LIBS analysis, the spectral characteristics of atomic and molecular species present in the samples were observed, encompassing both organic and inorganic elements. The presence of heavy metals and trace elements have also been observed in the LIBS spectra of the samples. Furthermore, partial least squares discriminant analysis (PLS-DA) has been used to obtain classification pattern of the samples based on their spectral fingerprints. This study not only helps in reflecting the significance of micronutrients in aiding secondary metabolism thus enhancing the medicinal properties of plants, but also enables the identification of trace elements within plants. This facilitates the determination of the suitable usage and dosage of particular plant components, contributing to the research goal of establishing pharmacological and nutraceutical significance. This study is imperative as it fills a critical gap in research, although further work in this direction is warranted., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors. Published by Elsevier Ltd.)

Maize ( Zea mays ) is one of the most cultivated plants in the world. Due to the large area, the scale of its production, and the demand to increase the yield, there is a need for new environmentally friendly fertilizers. One group of such candidates is bacteria-produced nodulation (or nod) factors. Limited research has explored the impact of nodulation, factors on maize within field conditions, with most studies restricted to greenhouse settings and early developmental stages. Additionally, there is a scarcity of investigations that elucidate the metabolic alterations in the maize stem due to nod-factor exposure. It was therefore the aim of this study. Maize stem's metabolites and fibers were analyzed with various imaging analytical techniques: matrix assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI), Raman spectroscopy, attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR), and diffuse reflectance infrared Fourier transform spectroscopy. Moreover, the biochemical analyses were used to evaluate the proteins and soluble carbohydrates concentration and total phenolic content. These techniques were used to evaluate the influence of nod factor-based biofertilizer on the growth of a non-symbiotic plant, maize. The biofertilizer increased the grain yield and the stem mass. Moreover, the spectroscopic and biochemical investigation proved the appreciable biochemical changes in the stems of the maize in biofertilizer-treated plants. Noticeable changes were found in the spatial distribution and the increase in the concentration of flavonoids such as maysin, quercetin, and rutin. Moreover, the concentration of cell wall components (fibers) increased. Furthermore, it was shown that the use of untargeted analyses (such as Raman and ATR FT-IR, spectroscopic imaging, and MALDI-MSI) is useful for the investigation of the biochemical changes in plants., Competing Interests: Declaration of Conflicting InterestsThe authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

While global attention has been primarily focused on the occurrence and persistence of microplastics (MP) in urban lakes, relatively little attention has been paid to the problem of MP pollution in rural recreational lakes. This pioneering study aims to shed light on MP size, composition, abundance, spatial distribution, and contributing factors in a rural recreational lake, 'Nikli Lake' in Kishoreganj, Bangladesh. Using density separation, MPs were extracted from 30 water and 30 sediment samples taken from ten different locations in the lake. Subsequent characterization was carried out using a combination of techniques, including a stereomicroscope, Fourier transform infrared spectroscopy (FTIR) and field emission scanning electron microscopy (FE-SEM). The results showed a significant prevalence of MPs in all samples, with an average amount of 109.667 ± 10.892 pieces/kg 3 (dw) in the sediment and 98.167 ± 12.849 pieces/m 3 in the water. Small MPs (<0.5 mm), fragments and transparent colored particles formed the majority, accounting for 80.2%, 64.5% and 55.3% in water and 78.9%, 66.4% and 64.3% in sediment, respectively. In line with global trends, polypropylene (PP) (53%) and polyethylene (PE) (43%) emerged as the predominant polymers within the MPs. MP contents in water and sediment showed positive correlations with outflow, while they correlated negatively with inflow and lake depth (p > 0.05). Local activities such as the discharge of domestic sewage, fishing waste and agricultural runoff significantly influence the distribution of polypropylene. Assessment of pollution factor, pollution risk index and pollution load index values at the sampling sites confirmed the presence of MPs, with values above 1. This study is a baseline database that provides a comprehensive understanding of MP pollution in the freshwater ecosystem of Bangladesh, particularly in a rural recreational lake. A crucial next step is to explore ecotoxicological mechanisms, legislative measures and future research challenges triggered by MP pollution., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Spectroscopic studies (FT-IR, Raman, 1 H, and 13 C NMR, UV-VIS) of caffeic acid (CFA) and its conjugates, i.e., caftaric acid (CTA), cichoric acid (CA), and cynarin (CY), were carried out. The antioxidant activity of these compounds was determined by a superoxide dismutase (SOD) activity assay and the hydroxyl radical (HO • ) inhibition assay. The cytotoxicity of these compounds was performed on DLD-1 cell lines. The molecules were theoretically modeled using the B3LYP-6-311++G(d,p) method. Aromaticity indexes (HOMA, I6, BAC, Aj), HOMO and LUMO orbital energies and reactivity descriptors, NBO electron charge distribution, EPS electrostatic potential maps, and theoretical IR and NMR spectra were calculated for the optimized model systems. The structural features of these compounds were discussed in terms of their biological activities., Competing Interests: The authors declare no conflicts of interest.

The extraction process of hemp seeds glycoprotein (HGP) was optimized by using response surface methodology based on the single-factor experiments, and the structure characteristic and antioxidant activity of HGP were evaluated. The optimum conditions were extracting temperature of 58.54 °C, material-liquid ratio of 1:22.21 and ultrasonic power of 344.53 W. The molecular weight of HGP was identified by SDS-PAGE to be about 35 kDa. The FT-IR results demonstrated the presence of uronic acid and pyranose in the HGP structure. UV spectral scanning results confirmed the presence of a polypeptide skeleton structure and aromatic amino acids in HGP. TGA analysis revealed two weight loss intervals for HGP, with a thermal degradation temperature of 341.6 °C. Moreover, HGP demonstrated good antioxidant activity in vitro, with IC 50 values of all antioxidant indexes below 0.5 mg/mL. These findings provide a basis for in-depth exploration of functional characteristics of hemp seeds glycoprotein., Supplementary Information: The online version contains supplementary material available at 10.1007/s10068-024-01583-3., Competing Interests: Conflict of interestAll authors have no competing interests to disclose., (© The Korean Society of Food Science and Technology 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.)

In the current study, the effect of rGO ratio on the N-dopped TiO 2 has been synthesized through sol-gel method. The prepared N-doped TiO 2 /rGO composites were examined for humidity sensing applications. The relationship between optical properties and the humidity sensing properties was studied. The structure, morphology, and bonding interaction have been examined using XRD, FT-IR, PL and HRTEM respectively. The average particle size as estimated from XRD and HRTEM was found to be about 9 nm. The optical properties have been studied using UV/ Vis. Spectroscopy. Further, optical parameters including refractive index and optical band gap energy have been estimated. The humidity sensing behavior of the resultant composites were evaluated in a wide range of humidity (7%-97% RH) at different testing frequencies. The optical band gap was found to be decreased as the amount of rGO increase. Among all prepared samples, both the optical parameters and humidity sensing experiments confirmed that the 0.5% rGO@N-dopped TiO 2 sample is the best candidate for the humidity sensing applications. The best optimum testing frequency was demonstrated to be 50 Hz. The sensor demonstrates a fast response and recovery times of 13 s and 33 s with low hysteresis and large sensitivity. The humidity sensing mechanism was studied using complex impedance spectroscopy at different RH levels under testing frequency range from 50 Hz to 5 MHz and testing voltage of 1 VAC. The produced structure demonstrated a promising material for humidity measuring devices., (© 2024 IOP Publishing Ltd.)

This work presents the characterization results of Middle Iron Age pottery fragments excavated in Van Fortress, the historical capital of the Urartu Kingdom, located on the eastern coast of Lake Van in Turkey. A multi-analytical approach combining optical microscopy, scanning electron microscopy coupled with energy dispersive X-ray spectroscopy (SEM-EDS), X-ray diffraction (XRD), and Fourier-transform infrared spectroscopy (FT-IR) has been employed to investigate the mineralogical composition of ceramics. Micro-Raman spectrometer was also used for the characterization of the pigments used for decoration. The data collected from the analyses offered information on the minerals that were discovered in the ceramics, as well as the temperature at which the ceramics were fired and the atmosphere that they were exposed to. The existence of hematite suggests that they were subjected to firing in an oxidizing environment, with the exception of one sample, which has a sandwich shape characterized by a red-edge and a black center, indicating exposure to both reducing and oxidative atmospheres during the fire process. The ceramics utilized in this investigation are hypothesized to have been crafted from elemental substances procured from two to three distinct clay origins., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Background: Red onion husk, a readily available agricultural waste material, contains diverse bioactive compounds with potential health benefits. This study aimed to assess the safety and therapeutic potential of red onion husk extract in managing manic-like symptoms and associated neurochemical dysfunctions., Methods: Acute and repeated oral dose studies were conducted in mice and rats to evaluate the safety profile of the extract. FT-IR analysis identified functional groups in the extract, while GC-MS analysis identified specific bioactive compounds in the flavonoid-rich fraction. A ketamine-induced manic behaviour model in Wistar rats was employed to assess the extract's efficacy in attenuating manic-like symptoms. Behavioural and neurochemical analyses were performed to further investigate the extract's effects., Results: The extract demonstrated a favourable safety profile in both acute and repeated dose studies. FT-IR analysis revealed a complex mixture of organic compounds, including hydroxyl groups, alkynes/nitriles, aromatic and non-aromatic C = C bonds, amines, and polysaccharides. GC-MS analysis identified 17 bioactive compounds, including five-methyl-2-phenylindolizine, methadone N-oxide, and 3-phenylthiane, S-oxide. Ketamine administration significantly increased oxidative stress markers, TBARS, and suppressed antioxidant enzyme activities (SOD, GPx, CAT) in both the cerebral cortex and hippocampus, alongside elevated acetylcholinesterase (AchE) activity, indicating enhanced neuronal excitability. Pre-treatment with FRF (25 mg/kg) effectively mitigated ketamine-induced oxidative stress, as evidenced by reduced TBARS levels and partially restored SOD and GPx activities. Interestingly, FRF significantly increased CAT activity (p < 0.001), potentially suggesting an additional compensatory mechanism. Notably, FRF pre-treatment also counteracted ketamine-upregulated AchE activity, offering neuroprotection against heightened neuronal excitability., Conclusion: Red onion husk extract exhibits a favourable safety profile and exerts potent antioxidant and neuroprotective effects, possibly through modulating Nrf2 signalling pathways. Its ability to counteract ketamine-induced oxidative stress and neuronal hyperactivity highlights its potential as a complementary therapeutic strategy for managing manic episodes in bipolar disorder. Further research is warranted to elucidate the precise molecular mechanisms underlying FRF's action and explore its clinical efficacy in human studies., (© 2024. The Author(s).)

Purpose: Chironomus hemoglobin is known to exhibit higher gamma radiation resistance compared to human hemoglobin. In the present study, we have introduced a sensitive method to analyze radiation-induced alterations in Chironomus hemoglobin using Vibrational spectroscopy and further highlighting its potential for monitoring radiotoxicity in aquatic environments., Materials and Methods: Vibrational spectroscopic methods such as Raman and FT-IR spectroscopy were used to capture the distinctive chemical signature of Chironomus hemoglobin (ChHb) under both in vitro and in vivo conditions. Any radiation dose-dependent shifts could be analyzed Human hemoglobin (HuHb) as standard reference., Results: Distinctive Raman peak detected at 930 cm-1 in (ChHb) was attributed to C-N stretching in the heterocyclic ring surrounding the iron atom, preventing heme degradation even after exposure to 2400 Gy dose. In contrast, for (HuHb), the transition from deoxy-hemoglobin to met-hemoglobin at 1210 cm-1 indicated a disruption in oxygen binding after exposure to 1200 Gy dose. Furthermore, while ChHb exhibited a consistent peak at 1652 cm-1 in FT-IR analysis, HuHb on the other hand, suffered damage after gamma irradiation., Conclusion: The findings suggest that vibrational spectroscopic methods hold significant potential as a sensitive tool for detecting radiation-induced molecular alterations and damages. Chironomus hemoglobin, with its robust interaction of the pyrrole ring with Fe, serves as a reliable bioindicator molecule to detect radiation damage using vibrational spectroscopic method., Competing Interests: The authors report no conflict of interest., (© 2024 The Author(s).)

This study describes the luminous properties of Pb 5 (PO 4 ) 3 Br doped with RE 3+ (RE = Dy 3+ , Eu 3+ and Tb 3+ ) synthesised using the solid-state method. The synthesised phosphor was characterised using Fourier-transform infrared, X-ray diffraction, scanning electron microscopy and photoluminescence measurements. Dy 3+ -doped Pb 5 (PO 4 ) 3 Br phosphor exhibited blue and yellow emissions at 480 and 573 nm, respectively, on excitation at 388 nm. Eu 3+ -doped Pb 5 (PO 4 ) 3 Br phosphor exhibited orange and red emissions at 591 and 614 nm, respectively, on excitation at λ ex  = 396 nm. Pb 5 (PO 4 ) 3 Br:Tb 3+ phosphor exhibited the strongest green emission at 547 nm on excitation at λ ex  = 380 nm. Additionally, the effect of the concentration of rare-earth ions on the emission intensity of Pb 5 (PO 4 ) 3 Br:RE 3+ (RE 3+  = Dy 3+ , Eu 3+ and Tb 3+ ) phosphors was investigated., (© 2024 John Wiley & Sons Ltd.)

The physicochemical characteristics and general food quality were greatly impacted by milling. In order to investigate the effect of milling technique for physicochemical properties of sesame paste of sesame paste, samples were prepared using ball mill and colloid mill by varying grinding times. The samples prepared by ball milling had the higher moisture contents (0.07% - 0.14%) than colloid milling (p < 0.05), except for colloid milling for one cycle (0.11%). The particle size curves showed the multimodal distributions. Compared to colloid milled samples, ball milled samples have smaller particle sizes and more uniform particle distribution. The L* values of samples prepared by ball milling were higher than colloid milling. The ball mill produced sesame paste with a wider range of hardness and silkier texture, and the samples made by ball milling for 30 min had the highest hardness. And the hardness of both CMS and BMS showed a decreasing trend with increasing grinding time. During ball milling, high-speed cutting and collision caused breakage of disulfide bonds, and the sesame proteins were decomposed to their subunits. In conclusions, ball milling may be an alternative and promising process for the preparation of sesame paste.

Due to a legacy originating in the limited capability of early computers, the spectroscopic resolution used in Fourier transform infrared spectroscopy and other systems has largely been implemented using only powers of two for more than 50 years. In this study, we investigate debunking the spectroscopic lore of, e.g., using only 2, 4, 8, or 16 cm -1 resolution and determine the optimal resolution in terms of both (i) a desired signal-to-noise ratio and (ii) efficient use of acquisition time. The study is facilitated by the availability of solids and liquids reference spectral data recorded at 2.0 cm -1 resolution and is based on an examination in the 4000-400 cm -1 range of 61 liquids and 70 solids spectra, with a total analysis of 4237 peaks, each of which was also examined for being singlet/multiplet in nature. Of the 1765 liquid bands examined, only 27 had widths <5 cm -1 . Of the 2472 solid bands examined, only 39 peaks have widths <5 cm -1 . For both the liquid and solid bands, a skewed distribution of peak widths was observed: For liquids, the mean peak width was 24.7 cm -1 but the median peak width was 13.7 cm -1 , and, similarly, for solids, the mean peak width was 22.2 cm -1 but the median peak width was 11.2 cm -1 . While recognizing other studies may differ in scope and limiting the analysis to only room temperature data, we have found that a resolution to resolve 95% of all bands is 5.7 cm -1 for liquids and 5.3 cm -1 for solids; such a resolution would capture the native linewidth (not accounting for instrumental broadening) for 95% of all the solids and liquid bands, respectively. After decades of measuring liquids and solids at 4, 8, or 16 cm -1 resolution, we suggest that, when accounting only for intrinsic linewidths, an optimized resolution of 6.0 cm -1 will capture 91% of all condensed-phase bands, i.e., broadening of only 9% of the narrowest of bands, but yielding a large gain in signal-to-noise with minimal loss of specificity., Competing Interests: Declaration of Conflicting InterestsThe authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

In the current research, Zinc (tris)-thiourea sulfate (ZTTS), a metal-organic crystal, has been synthesized using the slow solvent evaporation technique. Powder-X-ray diffraction (PXRD) analysis, Fourier transform infrared (FT-IR) spectroscopy, UV-Vis spectroscopy, photoluminescence (PL) spectroscopy, and thermal, and second harmonic generation measurements have all been applied to describe the as-synthesized ZTTS crystals. The synthesized samples crystallized in an orthorhombic structure, based on XRD analysis. The functional groups of ZTTS samples were validated by FT-IR analysis. The extensive transparency of ZTTS over the UV-visible spectral region has been confirmed by UV-Vis analysis and the band gap has been estimated as 4.43 eV. The photoluminescence spectra exhibit a prominent emission peak around the wavelength of 484 nm and significant emission peaks at 444 and 513 nm with an excitation wavelength of 250 nm. The SHG test illustrates the creation of second harmonic signals from the ZTTS samples. The thermal response of the as-synthesized ZTTS was shown by the TG/DTA measurements. The results suggest that as-synthesized ZTTS crystals could be used as a possible nonlinear optical substance., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Urinary stone disease is a widespread health problem in both adults and children, and its prevalence has been increasing worldwide. Various plants preparations have already been used since ancient times in order to treat urolithiasis. The aim of this study is to evaluate the antioxidant capacity and litholytic effect on kidney stones of Cydonia oblonga Miller. leaves. The infusion, methanol and acetone extracts were made from Cydonia oblonga Miller. leaf at different concentration. Estimation of mass fractions of total polyphenol, flavonoid, and flavonol contents, as well as the in vitro radical scavenging potential on 2,2'-diphenyl-1-picrylhydrazyl radical (DPPH·) of the investigated extracts was carried out using colorimetric methods. The litholytic property of the extracts was performed by an in-vitro model using experimentally prepared kidney stones- calcium oxalate. As results, the quince leaf extracts revealed stronger antioxidant properties in the DPPH assay, which was proved by the semi-maximal inhibitory concentration values, being about 36.06 ± 3.55, 74.15 ± 6.29, and 142.35 ± 5.09 µg/ml for methanol, acetone and infusion extracts respectively. Furthermore, the tested extracts were found to be more effective in dissolving calcium oxalate stones compared to the control solutions, the mass loss is about 15.13 ± 1.10% with methanol extract, while it is 14.77 ± 1.74% and 11.14 ± 2.86% for acetone and infusion extracts respectively. These findings confirm the quince leaf's richness in phyto-components, offering anti-oxidant property and being able to be used as a remedy for the management of kidney stones by dissolving calcium oxalate stones in the kidneys., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Gentian, an herb resource known for its antioxidant properties, has garnered significant attention. However, existing methods are time-consuming and destructive for assessing the antioxidant activity in gentian root samples. In this study, we propose a method for swiftly predicting the antioxidant activity of gentian root using FT-IR spectroscopy combined with chemometrics. We employed machine learning and deep learning models to establish the relationship between FT-IR spectra and DPPH free radical scavenging activity. The results of model fitting reveal that the deep learning model outperforms the machine learning model. The model's performance was enhanced by incorporating the Double-Net and residual connection strategy. The enhanced model, named ResD-Net, excels in feature extraction and also avoids gradient vanishing. The ResD-Net model achieves an R 2 of 0.933, an RMSE of 0.02, and an RPD of 3.856. These results support the accuracy and applicability of this method for rapidly predicting antioxidant activity in gentian root samples., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

This study is focused to highlight the phytochemical, nutrient content and in vitro antioxidant capacity of the wildly growing plant Calyptocarpus vialis (CV) of the Asteraceae family collected from the Garhwal region of India. Phytochemical and nutritional analysis of CV is done by qualitative and quantitative methods. Fourier-transform infrared spectroscopy (FT-IR) analysis confirmed the presence of phenols, alkanes, aliphatic primary amines, carboxylic acids, nitrile, aromatics and alcohols. Gas chromatography and mass spectroscopy (GC-MS) revealed the presence of terpenoids, plant sterols and phenols such as phytol (14.9%), stigmasterol (10.02%), viridiflorol (4.19%), squalene (2.54%) and various other phytochemicals. The plant's study reveals the existence of numerous nutritious elements, including proteins, vitamins, carbohydrates and amino acids. It also revealed the presence of the huge amount of phenolic content ⁓13.49 g in a 100-g dried CV plant sample. The antioxidant potential of methanolic extract of CV was estimated using DPPH (2, 2-diphenyl-1-picrylhydrazyl) free radical scavenging assay, phosphomolybdate assay and reducing power assay. The highest percentage of antioxidant activity determined from three assays is 74 to 87% for 1 mg of dry extract. It is observed that the CV extract act as a good antioxidant when compared to other plants of the Asteraceae family even at very low concentration of the sample. Hence, CV found in the foothills of Himalayas can be further explored as a source of potent bioactive compounds and natural and economical antioxidant for biomedical and immunity-boosting applications., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

In order to model the propagation of light through a sand cloud, it is critical to have accurate data for the optical constants of the sand particles that comprise it. The same holds true for modeling propagation through particles of any type suspended in a medium. Few methods exist, however, to measure these quantities with high accuracy. In this paper, a characterization method based on spectroscopic ellipsometry (SE) that can be applied to a particulate material is presented. In this method, a polished disc of an adhesive compound is prepared, and its optical constants are measured. Next, a mixture of the adhesive and a sand sample is prepared and processed into a polished disc, and SE is performed. By treating the mixture as a Bruggeman effective medium, the optical constants of the particulate material are extracted. For verification of the proposed method, it is first applied to pure silica powder, demonstrating good agreement between measured optical constants and literature values. It is then applied to Arizona road dust, a standard reference material, as well as real desert sand samples. The resulting optical constant data is input into a rigorous scattering model to predict extinction coefficients for various types of sand. Modeling results are compared to spectroscopic measurements on static sand samples, demonstrating good agreement between predicted and measured spectral properties including the presence of a Christiansen feature near a wavelength of 8 µm., Competing Interests: Declaration of Conflicting InterestsThe authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

Fourier transform infrared spectroscopy (FT-IR) is a widely used spectroscopic method for routine analysis of substances and compounds. Spectral interpretation of spectra is a labor-intensive process that provides important information about functional groups or bonds present in compounds and complex substances. In this paper, based on deep learning methods of convolutional neural networks, models were developed to determine the presence of 17 classes of functional groups or 72 classes of coupling oscillations in the FT-IR spectra. Using web scanning, the spectra of 14 361 FT-IR spectra of organic molecules were obtained. Several different variants of model architectures with different sizes of feature maps have been tested. Based on the Shapley additive explanations (SHAP) and gradient-weighted class activation mapping (GradCAM) methods, visualization tools have been developed for visualizing and highlighting the areas of absorption bands manifestation for corresponding functional groups or bonds in the spectrum. To determine 17 and 72 classes, the F1-weighted metric, which is the harmonic mean of the class' precision and class' recall weighted by class' fraction, reached 93 and 88%, respectively, when using data on the position of absorption maxima in the spectrum as an additional source layer. The resulting model can be used to facilitate the routine analysis of spectra for all areas such as organic chemistry, materials science, and biology, as well as to facilitate the preparation of the obtained experimental data for publication., Competing Interests: Declaration of Conflicting InterestsThe author declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

People are increasingly using black soldier fly larvae (BSFL) as a sustainable waste management solution. They are high in protein and other essential nutrients, making them an ideal food source for livestock, poultry, and fish. Prior laboratory studies with BSFL developed on pure mushroom root waste (MRW) showed poor conversion efficiency compared to a regular artificial diet. Therefore, we mixed the nutrient-rich soybean curd residues (SCR) with MRW in different ratios (M2-M5). Pure mushroom root waste (M1, MRW 100%) had the lowest survival rate (86.2%), but it increased up to 96.9% with the SCR percentage increasing. M1 had the longest developmental period (31.1 days) and the lowest BSFL weight (7.4 g). However, the addition of SCR reduced the development time to 22.0 and 21.5 days in M4 (MRW 40%, SCR 60%) and M5 (MRW 20%, SCR 80%), respectively, and improved the larval weight to 10.9 g in M4 and 11.8 g in M5. Other groups did not have as much feed conversion ratio (FCR) (8.4 for M4 and M5), bioconversion (M4 5.4%; M5 5.9%), or lipid content (M4 25.2%; M5 24.3%). These mixtures did. Compare this to M1. We observed better results, with no significant differences between the M4 and M5 groups and their parameters. In the present study, our main target was to utilize more MRW. Therefore, we preferred the M4 group in our nutritional and safety investigation and further compared it with the artificial diet (M7). The heavy metals and essential amino acids (histidine 3.6%, methionine 2.7%, and threonine 3.8%) required for human consumption compared to WHO/FAO levels showed satisfactory levels. Furthermore, fatty acids (capric acid 1.9%, palmitic acid 15.3%, oleic acid 17.3%, and arachidonic acid 0.3%) also showed higher levels in M4 than M7. The SEM images and FT-IR spectra from the residues showed that the BSFL in group M4 changed the structure of the compact fiber to crack and remove fibers, which made the co-conversion mixture better., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The corrosion protection property of three Brij-type surfactants, namely, Brij 35, Brij 56 and Brij 58P, was considered on OLC 45 carbon steel in a 0.5 M H 2 SO 4 medium. The efficacy for these organic compounds was examined using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods, scanning electron microscopy (SEM) procedures, and Fourier transform infrared (FT-IR) spectroscopy. We hypothesized that these surfactants hinder the corrosion for OLC 45 samples through a protecting mechanism owing to the adsorption of organic molecules that form an inhibitive film or through the formation of complex oxides. These surfactants exhibited an appreciable protective effect against OLC 45 corrosion, operating as mixed inhibitors, as could be demonstrated by their influence on the electrochemical characteristics of the metallic substrates. The adsorption of surfactants over the substrates zone conformed to the representation of the Langmuir isotherm. The effect of temperature on the electrochemical comportment of the OLC 45 specimens in H 2 SO 4 without and with Brij at 800 ppm was examined in the temperature interval of 293 to 333 K. The negative estimate of thermodynamic attributed as Gibbs free energy of adsorption presented the spontaneity of the adsorption activity. The investigation with FT-IR and SEM established the adsorption of Brij and the constitution of the corrosive components on the OLC 45 surface. Electrochemical determinations of these surfactants indicated its anticorrosion inhibition performance and the highest inhibition of 96% was reached when the Brij 35 concentration was at 800 or 1000 ppm, while for Brij 56 and Brij 58P, the highest inhibition was obtained when their concentrations were 500, 800, or 1000 ppm.

The cocktail of pesticides sprayed to protect crops generates a miscellaneous and generalized contamination of water bodies. Sorption, especially on soils, regulates the spreading and persistence of these contaminants. Fine resolution sorption data and knowledge of its drivers are needed to manage this contamination. The aim of this study is to investigate the potential of Mid-Infrared spectroscopy (MIR) to predict and specify the adsorption and desorption of a diversity of pesticides. We constituted a set of 37 soils from French mainland and West Indies covering large ranges of texture, organic carbon, minerals and pH. We measured the adsorption and desorption coefficients of glyphosate, 2,4-dichlorophenoxyacetic acid (2,4-D) and difenoconazole and acquired MIR Lab spectra for these soils. We developed Partial Least Square Regression (PLSR) models for the prediction of the sorption coefficients from the MIR spectra. We further identified the most influencing spectral bands and related these to putative organic and mineral functional groups. The prediction performance of the PLSR models was generally high for the adsorption coefficients Kd ads (0.4 < R 2  < 0.9 & RPIQ >1.8). It was contrasted for the desorption coefficients and related to the magnitude of the desorption hysteresis. The most significant spectral bands in the PLSR differ according to the pesticides indicating contrasted interactions with mineral and organic functional groups. Glyphosate interacts primarily with polar mineral groups (OH) and difenoconazole with hydrophobic organic groups (CH 2 , CC, COO - , C-O, C-O-C). 2,4-D has both positive and negative interactions with these groups. Finally, this work suggests that MIR combined with PLSR is a promising and cost-effective tool. It allows both the prediction of adsorption and desorption parameters and the specification of these mechanisms for a diversity of pesticides including polar active ingredients., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier Ltd.. All rights reserved.)

β-cyclodextrin (β-CD) is a good host for the encapsulation of fennel and basil essential oils (FEO and BEO, respectively) and the formation of inclusion complexes (ICs) using the co-precipitation method. According to the results of the GC/MS analysis conducted in this study, monoterpenes and monoterpenoids were the dominant chemical groups in total FEO, while in BEO, these two groups occurred along with sesquiterpenes and sesquiterpenoids. The presence of dominant compounds from both EOs was validated using the FT-IR spectra of ICs, which indicated successful complexation. Analyses conducted using SPME/GC-MS showed the continuous emission of volatiles over 24 h from both ICs. Under SEM, particles of both ICs appeared to have a rectangular or rhomboid morphology and few aggregates. The insecticidal properties of EOs and ICs with β-CD were tested on the Colorado potato beetle (CPB) as a model pest. The inclusion complex of β-CD with FEO altered the developmental dynamic and body mass of the CPB. The initial increase in the proteolytic activity of CPB larvae fed with potato plants sprayed with ICs was not maintained for long, and the proteolytic efficacy of treated larvae remained in line with that of the control larvae. Future investigations will focus on manipulating the volume of EOs used and the treatment duration for optimal efficacy and potential application.