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Density Functional Theory (DFT) and Molecular docking are pivotal computational techniques in modern chemistry and drug design. This work investigates the electronic structure and reactivity of 2-thiophenecarbonitrile (2TCN) with an emphasis on important factors such as HOMO-LUMO energy gap, MEP, Mulliken atomic charges, natural population analysis, and Mutiwfn (ELF, LOL, ALIE, and RDG) analysis. The MEP and FMO studies were calculated in various solvents like acetonitrile, water, gas, and methanol. The anti-inflammatory and antioxidant investigations revealed substantial activities by 2TCN. Additionally, molecular docking studies are performed to elucidate the binding interaction between the compound and target proteins, providing insights into its potential therapeutic mechanisms. The results demonstrate the binding energies, interaction residues, and the most favorable docking poses. This approach underscores the integration of theoretical and computational methods in advancing molecule design and therapeutic discovery.

Green synthesis methods for making nanoparticles using plant extracts have gained considerable attention in recent years, particularly because of their potential applications in nanomedicine. Plant biosynthesized nanoparticles have shown noteworthy biomedical uses in comparison. The silver nanoparticle (AgNP) synthesized using extracts from the leaves and flowers of Cymbopogon citratus Linn was investigated for its antibacterial and anticancer properties. The biosynthesized AgNPs were characterized using UV–Vis, FTIR, DLS, EDX and SEM. The presence of alcohol, alkene, and phytochemicals in the AgNPs was confirmed using FTIR analysis. The investigation using SEM with EDX spectroscopy confirmed that the AgNPs were both pure and in the form of nanocrystals. Furthermore, AgNPs demonstrated significant antibacterial activity by efficiently suppressing bacterial growth. The biosynthesized AgNPs exhibited a concentration-dependent reduction in the lung cancer-A549 cell growth. The ethanolic extracts of C. citratus flower-synthesized AgNPs contain a wide range of phytochemical constituents. These components have been shown to effectively modulate antibacterial and anticancer activities, superior to the effects of leaf extracts synthesized AgNPs. Consequently, additional research is required to investigate the potential biomedical applications of these biosynthesized AgNPs.

This study focuses on the development and characterization of a biotic spinel CoFe2O4 nanosphere, synthesized using Rhizophora mucronata leaf, for textile pollutant removal via a photoresponsive process. The structure, morphology, and composition of the nanosphere will be analyzed using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FTIR). The study also investigates the antimicrobial properties of the nanosphere to explore its potential in inhibiting harmful microorganisms in the textile industry. The research aims to provide insights into the feasibility of using CoFe2O4 nanospheres for efficient and eco-friendly textile pollutant removal and microbial control.

Current collectors and electrolyte pairs are frequently overlooked in the development of supercapacitors. In electrode design and sealed packaging, the mechanical and chemical properties of the electrolyte must be retained while maintaining the integrity of microelectrodes and current collectors of the microsupercapacitors. In this research, the physical and electrochemical response of copper (Cu) and 316 stainless steel current collector (SS) for lignin-derived laser scribed graphene (L-LSG) microsupercapacitor with K2SO4 (K+) and H2SO4 (H+) as an electrolyte medium was studied. XPS results confirmed a passivation layer on a copper electrode before and after the electrochemical reaction involving H2SO4 as the electrolyte medium of the highly porous L-LSG structure with six pairs of microelectrodes and graphene current collectors. Analysis of the CV and GCD curves shows that the SS/K+ pair is the most suited for an L-LSG microsupercapacitor, with an areal capacitance and energy density of 22.22 mFcm−2 and 0.00153 mWhcm−2, respectively at 0.08 mAcm−2.

Cerium oxide fine particles injected with metallic nanoparticles were produced using the co-precipitation method and characterized using various techniques such as XRD, SEM, FTIR, UV–Vis, and PL. Both injected and non-doped ceria nanoparticles exhibited a crystallographic structure similar to calcium fluoride. The nanoparticles ranged in size from 25 to 74 nm and had an inconsistent spherical shape. EDX analysis confirmed the presence of Erbium (Er) and Barium (Ba) in the ceria nanocrystal lattices. UV–Vis experiments showed that the optical band gap efficiency of purified CeO2 NPs was 3.1 eV, while doped CeO2 NPs had an energy level of 2.9 eV. The nanoparticles exhibited a sharp emission peak at approximately 347 nm. The synthesized CeO2 NPs showed antibacterial activity against Gram-positive and Gram-negative bacteria, including Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. Overall, the results demonstrate that the doping of ceria nanoparticles with metallic nanoparticles can significantly enhance their antibacterial properties. This research paves the way for the development of novel antibacterial agents with potential applications in various fields such as medicine, food packaging, and water treatment.

The newly synthesized imidazole derivative namely, 4,5-bis[(E)-2-phenylethenyl]-1H,1′H-2,2′-biimidazole (KA1), was studied for its molecular geometry, docking studies, spectral analysis and density functional theory (DFT) studies. Experimental vibrational frequencies were compared with scaled ones. The reactivity sites were determined using average localized ionization analysis (ALIE), electron localized function (ELF), localized orbital locator (LOL), reduced density gradient (RDG), Fukui functions and frontier molecular orbital (FMO). Due to the solvent effect, a lower gas phase energy gap was observed. Through utilization of the noncovalent interaction (NCI) method, the hydrogen bond interaction, steric effect and Vander Walls interaction were investigated. Molecular docking simulations were employed to determine the specific atom inside the molecules that exhibits a preference for binding with protein. The parameters for the molecular electrostatic potential (MESP) and global reactivity descriptors were also determined. The thermodynamic characteristics were determined through calculations employing the B3LYP/cc-pVDZ basis set. Antimicrobial activity was carried out using the five different microorganisms like Escherichia coli, Streptococcus pneumoniae, Staphylococcus aureus, Klebsiella pneumoniae and Candida albicans.

The present research work describes the phyto-synthesis of Manganese dioxide nanoparticles (MnO2NPs) from the reduction of potassium permanganate using Martynia annua (M.annua) plant extract. From the literature review, we clearly understood the M.annua plant has anti-inflammatory activity. Manganese dioxides are important materials due to their wide range of applications. Their increased surface area gives them distinct capabilities, as it increases their mechanical, magnetic, optical, and catalytic qualities, allowing them to be used in more pharmaceutical applications. A detailed review of literature highlighting the issues related to this present work and its knowledge gap that none of the inflammatory activities had been done by MnO2 NPs synthesized from M.annua plant extract. So we selected this study. The product MnO2 NPs showed the wavelength centre at 370 nm and was monitored by UV–Vis spectra. The wave number around 600 cm−1 has to the occurrence of O–Mn–O bonds of pure MnO2 confirmed by FTIR spectroscopy. Transmission electron microscopy images showed the morphology of MnO2 NPs as spherical-shaped particles with average sizes at 7.5 nm. The selected area electron diffraction analysis exhibits the crystalline nature of MnO2 NPs. The obtained MnO2 NPs showed potential antioxidant and anti-inflammatory activity was compared to the plant extract. The synthesized MnO2 NPs have a large number of potential applications in the field of pharmaceutical industries. In the future, we isolate the phytocompounds present in the M.annua plant extract and conduct a study against corona virus. MnO2 produces manganese (III) oxide and oxygen, which increases fire hazard. But further research is required to understand their environmental behaviour and safety.

The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. The structural characteristics of the compound was determined and optimized by WB97XD/cc-pVDZ basis set. The vibrational frequencies were computed and subsequently compared to the experimental frequencies. We investiated the electronic properties of the synthesized compound in gas and solvent phases using the time-dependent density functional theory (TD-DFT) approach, and compared them to experimental values. The fluorescence study showed three different wavelengths indicating the nature of the optical material properties. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted for the title compound, and electron localized functions (ELF) and localized orbital locators (LOL) were used to identify the orbital positions of localized and delocalized atoms. Non-covalent interactions (H-bond interactions) were investigated using reduced density gradients (RDGs). The objective of the study was to determine the physical, chemical, and biological properties of the C5NV. The molecular docking study was conducted between C5NV and 2XNF protein, its lowest binding energy score is −7.92 kcal/mol.

Herbal plants have been used, in light of their responsiveness and wide availability, for the construction of a pioneering nanomaterial. In this study, a colloidal suspension of gold nanoparticles (GNPs) was synthesized from an extract of Madhuca longifolia (ML) using chloroauric acid. For biomedical applications, Madhuca longifolia (ML) was used as a bioreductant as well as a capping agent The formed ML-GNPs were analyzed using different analytical techniques, antioxidant assays, and thiazolyl blue formazan assay against A549 cell lines to evaluate clinical relevance. They were further evaluated for their influence on antimicrobial activity using a disc diffusion test against two different microorganisms, Proteus vulgaris and Micrococcus luteus. The ML-GNPs produced had good antioxidant, antibacterial, and anticancer activities. The conformation of the XRD spectra with prominent characteristic planes was indexed to the face-centered cubic (fcc)-structured GNPs. Surface morphology analysis was used to determine the particle size of the GNPs. Fourier transform infrared spectra of the samples were used to determine the analogs for strong H bonding. The MIC values of biogenic GNPs against both strains of Proteus vulgaris and Micrococcus luteus was calculated as 0.29 and 0.96 g/mL, respectively, and triclosan was considered as 0.4 and 2 g/mL, respectively. The findings of this study will be beneficial for future studies of the therapeutic potential of ML-GNPs. Actively, ML-GNPs can be a capable material for formulating nanomedicines after subsequent clinical experiments.

The electronic and geometrical structure of the well-known photosensitizer verteporfin VD (1), as well as its guanidine and dicarboxylic acid derivatives VD(Gua)1 (2), VD(COOH)2 (3), and VD(Gua)3 (4) are analyzed using density functional theory (DFT) calculations. The investigation of compound’s thermal and kinetic stability supports their potential use as photodynamic therapeutics. Though there are reports about the biological applications of verteporfin and its derivatives, the basic structural futures at molecular level which play a crucial role in their potential applications, are not well-explored. The results of electronic and spectral analyses by DFT calculation in this work reveal important points underlying the applications of these compounds.

The study examined various properties of synthesized copolyesters PESC and PPSC. Inherent viscosities of the copolyesters, measured in 1,4-dioxane at 32 °C, were 0.65 dL/g for PESC and 0.73 dL/g for PPSC. Fourier-Transform Infrared Spectroscopy (FT-IR) revealed distinct absorption bands associated with ester carbonyl stretching, C–H bending vibration, C–H group symmetry stretching, and C–O stretching vibrations. 1H and 13C Nuclear magnetic Resonance (NMR) spectroscopy were used to identify specific protons and carbon groups in the polymer chain, revealing the molecular structure of the copolyesters. Differential Scanning Calorimetry (DSC) identified the glass transition, melting, and decomposition temperatures for both copolyesters, indicating variations in the crystalline nature of the copolymers. XRD Spectral studies further elaborated on the crystalline nature, indicating that PPSC is less amorphous than PESC. Biodegradation analysis showed that PESC degrades more quickly than PPSC, with degradation decreasing as the number of methylene groups increase. Scanning Electron Microscopy (SEM) images depicted the surface morphology of the copolyesters before and after degradation, revealing a more roughened surface with pits post-degradation. These findings provide comprehensive insights into the structural and degradable properties of PESC and PPSC copolyesters.

The synthesis of a new class of effective antibiotics and antimicrobial agents with less toxicity is highly desirable due to bacterial resistance to antibiotics has increased dramatically. In this context, molecules that embedding a spiro moiety are attractive from a medicinal chemistry point of view as these spiro heterocycles show a vital part in the development of delivery systems for antimicrobial therapies. In the present study, the synthesis and antimicrobial evaluation of structurally attractive complex hybrid heterocycles comprising spriooxindolopyrrolidine and indole heterocycles was attained in quantitative yields by cycloaddition strategy. The new class of spirocompouds were unequivocally assigned through spectroscopic analysis and the antimicrobial efficacy were assessed against six microbial pathogens. Among them, compound 4a, bearing chlorine substituted derivative showed significant activity against tested ESKAPE pathogens. The maximum zone of inhibition observed against ESKAPE microbial pathogens causing infectious disease ranged from 6.75 ± 0.40 to 19.75 ± 1.15 mm, with MIC values ranging between 16.00 to > 256.00 µg/ml .

Oxidative stress, imbalanced antioxidants, and dysregulated renal lipids are closely linked with diabetic nephropathy and eventual cause of end-stage renal failure. This study was performed to investigate the protective effect of bacoside-A on markers of lipid peroxidation, renal lipids, and markers of renal function in diabetic rats. Experimental diabetes was induced in Wistar rats by a single dose of streptozotocin [40 mg/kg body weight (BW)] via intraperitoneal injection. Oral administration of bacoside-A (10 mg/kg BW) and glibenclamide, a reference drug, continued for 45 days. Diabetic rats showed a significant increase in the levels of plasma glucose, renal lipids, markers of renal lipid peroxidation, and plasma biomarkers of renal function such as urea, uric acid, and creatinine. A significant decrease in the levels of plasma insulin, nonenzymatic antioxidants, and the activity of enzymatic antioxidants was seen compared with the normal controls. Bacoside-A (10 mg/kg BW) and glibenclamide (600 μg/kg BW) administered to diabetic rats resulted in a significant decrease in plasma glucose and renal lipids but a significant increase in the plasma insulin level. In addition, bacoside-A achieved a remarkable increase in the activity of enzymatic antioxidants and the levels of nonenzymatic antioxidants in the renal tissue of diabetic rats, along with significant decreases in the markers of lipid peroxidation and those of renal function, consequently substantiating the protecting effectiveness of bacoside-A in a diabetic state. These biochemical observations were supported by a histopathological study of the renal tissue. The present study suggested that bacoside-A, a triterpenoid, offers a higher renoprotective effect to counter abnormal parameters of renal function in diabetes-induced renal injury.

The Schiff base was synthesized using the m-bromosalicylaldehyde and ethylenediamine in 1:1 mole ratio. Using the infrared, UV, fluorescence and 1H-13CNMR spectral analysis the m-bromosalicylaldehyde derivative structure was confirmed. Using DFT study the compound structure was optimized. Local energy decomposition (LED) analysis calculated binding energy is -9.19 kcal/mol. The molecule 5BRSET is a optical material, its wavelength is 512 nm and 784 nm respectively. We used three different solvents to calculate the non-linear optical, HOMO-LUMO and molecular electrostatic potential studies, when compared to other solvent the water is showed good activity. Using topological analysis we confirms the localization and delocalization electrons from the synthesized compound. The non-covalent interaction study confirms the intermolecular and intermolecular hydrogen bondings. The natural bond orbital analysis calculation showed the interactions between and within the molecule. A docking study was done on the molecule, and the results show that 5BRSET interacts well with the crystal structure of hypothetical protein (PDB ID: 2EA9). The molecule is moderate activity, which is confirmed by antimicrobial activity.

The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.

Incessant utilization of chemical fertilizers leads to the accumulation of minerals in the soil, rendering them unavailable to plants. Unaware of the mineral reserves present in the soil, farming communities employ chemical fertilizers once during each cultivation, a practice that causes elevated levels of insoluble minerals within the soil. The use of biofertilizers on the other hand, reduces the impact of chemical fertilizers through the action of microorganisms in the product, which dissolves minerals and makes them readily available for plant uptake, helping to create a sustainable environment for continuous agricultural production. In the current investigation, a field trial employing Arachis hypogaea L was conducted to evaluate the ability of Pseudomonas aeruginosa to enhance plant growth and development by solubilizing minerals present in the soil (such as zinc and phosphorus). A Randomized Complete Block Design (RCBD) included five different treatments as T1: Un inoculated Control; T2: Seeds treated with a liquid formulation of P. aeruginosa; T3: Seeds treated with a liquid formulation of P. aeruginosa and the soil amended with organic manure (farmyard); T4: Soil amended with organic manure (farmyard) alone; T5: Seeds treated with lignite (solid) based formulation of P. aeruginosa were used for the study. Efficacy was determined based on the plant's morphological characters and mineral contents (Zn and P) of plants and soil. Survival of P. aeruginosa in the field was validated using Antibiotic Intrinsic patterns (AIP). The results indicated that the combination treatment of P. aeruginosa liquid formulation and organic fertilizer (farmyard) (T3) produced the highest biometric parameters and mineral (Zn and P) content of the groundnut plants and the soil. This outcome is likely attributed to the mineral solubilizing capability of P. aeruginosa. Furthermore, the presence of farmyard manure increased the metabolic activity of P. aeruginosa by inducing its heterotrophic activity, leading to higher mineral content in T3 soil compared to other soil treatments. The AIP data confirmed the presence of the applied liquid inoculant by exhibiting a similar intrinsic pattern between the in vitro isolate and the isolate obtained from the fields. In summary, the Zn and P solubilization ability of P. aeruginosa facilitates the conversion of soil-unavailable mineral form into a form accessible to plants. It further proposes the utilization of the liquid formulation of P. aeruginosa as a viable solution to mitigate the challenges linked to solid-based biofertilizers and the reliance on mineral-based chemical fertilizers.

In this work, the mixture of trisodium cittrate and Zn2+ was used as binary (hetero type) inhibitor for corrosion inhibition of copper metal in potable water. The binary inhibitor system (Zn2+ and trisodium citrate) was used to form hydrophobic surfaces on copper submerged in potable water. Water contact angle (WCA) was found to be 155°4° when the inhibitor was present, whereas it was 84°2° when there was no inhibitor. These observations suggested the development of superhydrophobic layer on the surface of copper in drinkable water. Electrochemical impedance spectroscopy (EIS – AC mode), and potentiodynamic polarization (DC mode) experiments conveyed that the copper surface could be protected by utilizing the mixture of trisodium citrate and Zn2+ in potable water. The morphological studies including SEM (coupled with EDX), AFM, and WCA were evidenced the formulation of a hetero-type inhibitor for the corrosion inhibition of copper in potable water. In this study, the decline in the double-layer capacitance and the rise in the charge transfer resistance were due to the adsorption of inhibitor confirming the development of protective layer, which EIS, SEM, EDX, AFM, and WCA studies also supported. Thus, there was a synergism observed between TSC and Zn2+, and the formulation consisting of TSC and Zn2+ provided 83% of inhibition efficiency (IEp). So, it was suggested that the approach reported in this study could be a simple method for obtaining the superhydrophobic copper surface.

Photodynamic therapy is a therapy that utilizes a specialized drug, a photosensitizer, which is not toxic by itself, but upon activation with light, is activated and leads to the production of singlet oxygen species. This production of singlet oxygen species starts a cascade that leads to cell death. Photodynamic therapy is a potential treatment for cancer patients, and it might be helpful to promote human health by providing alternative treatment to cancer. In-vitro study with Visudyne (VD) in KB carcinoma cells unveiled the mechanism of cell injury to cell death upon photodynamic therapy (PDT). In this study, we investigated real time monitoring of the production of singlet oxygen (SO), reactive oxygen species (ROS), mitochondria integrity and chromatin integrity in VD treated live cells by irradiating with a mercury lamp light source and 665–675 nm and 480–560 nm emission filter. Upon PDT we also observed cytoskeleton remodeling and cytochrome –C release using immunofluorescence techniques. We investigate the cytotoxicity of PDT and performed quantitative analysis for SO, ROS and mitochondrial potential change using colocalization analysis between VD and mitochondria.

Using natural dyes in dyeing industries becomes an alternative to synthetic dyes, which are known to contain harmful chemicals that can pose risks to the environment and human health. This study involves the extraction of yellow dye from Cassia alata flower petals, optimization of the extraction process using an ultrasonic bath (40 KHz and an input power of 500), ultrasonic probe (390 W, 455 W, 520 W, 585 W, and 650 W), and conventional heating (heating mantle with 30 °C, 40 °C, 50 °C, 60 °C, and 70 °C), characterization of the dye, as well as dyeing (cotton, silk, and leather) without using a mordant. The extracted yellow dye was further evaluated to determine its antibacterial activity against skin bacteria. Dye extraction optimization using UV–Visible spectrophotometric analysis revealed that the maximum yellow color in methanol extract (287 and 479 nm) was obtained at 50 °C for 45 min using ultrasonic water bath extraction, followed by the ultrasonic probe and direct heating. Based on the FTIR spectra, it is evident that OH is present at approximately 3300 cm−1, while CH stretches at around 2900 cm−1. A characteristic peak at 1608 cm−1 bears a striking similarity to anthraquinonoid-based compounds. Also, using the ultrasonic water bath dyeing technique at 50 °C for 45 min, the yellow color of cotton, silk, and leather was dyed optimally. Due to effective color removal after two washings with boiling soap liquid, the dyed cotton and silk fabric displayed good washing and rubbing fastness. Regarding antibacterial activity, the dye was highly active against all pathogens after extraction in methanol. The maximum inhibition was observed against Pseudomonas sp. with a MIC value of 1.56 mg/ml.

New class of highly functionalized dispiropyrrolidine tethered indandione heterocycles in good yield were obtained through stereo- and regioselective single-pot three component cycloaddition methodology between benzylidene-indandione and non-stabilized azomethine ylide. The ylide generated from active diketone and aminophenylpropanoic acid via dehydration/decarboxylative pathway. The synthesized dispiropyrroldine comprising indandiones were elucidated through 1H and 13C NMR spectroscopic analysis, the stereo and regioselective formation of the dispiropyrrolidine were unequivocally assigned by X-ray diffraction analysis. Compound thus synthesized were assayed as potential inhibitor for the treatment of AD. Spiropyrrolidine 4h that bearing methoxy group on the phenyl ring showed significant activity, IC50 of 3.24 ± 0.25 and 10.25 ± 0.16 μM against acetyl and butyryl cholinesterase enzyme, respectively. The lead compound 4h executed to investigate for their docking simulation that showed strong binding affinity with binding site of the cholinesterase protein.

Employing naturally extracted dyes and their derivatives as photosensitizers towards the construction of dye-sensitized solar cells (DSSCs) has been recently emerging for establishing sustainable energy conversion devices. In this present work, Rhodobacter Sphaeroides Photobacteria (Rh. Sphaeroides) was used as a natural source from which Bacteriopheophytine-a (Bhcl) dye was extracted. Further, two cationic derivatives of Bhcl, viz., Guanidino-bacteriopheophorbide-a (Gua-Bhcl) and (2-aminoethyl)triphenylphosphono-bacteriopheophorbide-a (2AETPPh-Bhcl) were synthesized. The thus obtained Bhcl, Gua-Bhcl and 2AETPPh-Bhcl were characterized using liquid chromatography–mass spectrometry (LC–MS) and their photophysical properties were investigated using excitation and emission studies. All three near-infrared (NIR) responsive dyes were employed as natural sensitizers towards the construction of DSSC devices, using platinum as a photocathode, dye-sensitized P25-TiO2 as a photoanode and I−/I3− as an electrolyte. DSSCs fabricated using all three dyes have shown reasonably good photovoltaic performance, among which 2AETPPh-Bhcl dye has shown a relatively higher power conversion efficiency (η) of 0.38% with a short circuit photocurrent density (JSC) of 1.03 mA cm−2. This could be attributed to the dye’s natural optimal light absorption in the visible and NIR region and uniform dispersion through the electrostatic interaction of the cationic derivatives on the TiO2 photoanode. Furthermore, the atomic force microscopy studies and electrochemical investigations using cyclic voltammetry, electrochemical impedance spectroscopy and Bode’s plot also supported the enhancement in performance attained with 2AETPPh-Bhcl dye.

The textile industry is a very resource-intensive sector, considerably contributing to environmental deterioration via substantial use of water, electricity, and chemicals. With the global transition towards sustainable practices, the notion of a circular economy has become more significant, focusing on prolonging product lifespans, reducing waste, and facilitating material recovery. An effective method for achieving circularity in the textile sector is Design for Disassembly (DfD), which facilitates the straightforward deconstruction of items for recycling or reuse. This study examines the use of Design for Disassembly (DfD) in textile production, emphasizing methods that enable the straightforward separation of fibers, trimmings, and fasteners, hence improving garment recyclability. Data was gathered via a comprehensive examination of textile product designs, production methodologies, and recycling methods throughout the sector. Findings demonstrate that the use of DfD may substantially decrease waste and enhance material recovery rates. Nonetheless, obstacles like redesign expenses, customer awareness, and compatibility with existing production techniques persist. This study presents a detailed technique for incorporating Design for Disassembly (DfD) into textile manufacturing and examines its possible effects on the circular economy. The results substantiate the assertion that the implementation of DfD may be a crucial advancement toward attaining sustainability in the textile sector.

This study undertakes a comprehensive assessment of selected mariculture enterprises in the coastal regions of India, centered on long-term sustainability as the key focus. This is juxtaposed against India's ambitious blue economy targets and policy thrust that pin on the expansion of mariculture as a promising avenue for enhancing marine fish production. Farm-level, region-specific, techno-economic, and socio-cultural factors associated with, and conditional on, sustainable intensification of mariculture-based production systems are examined in detail. The Principles-Criteria-Indicators (PCI) approach is used to establish the linkage between identified farm-level indicators and various dimensions of sustainability. While the selected enterprises were assessed to be technically and economically viable in general, glaring gaps were evident on key indicators of sustainability such as the legitimacy of access over water bodies, use of quality seed and feed, institutional credit access, market access, and fair marketing practices, optimal stocking density, mechanization, use of renewable energy, adoption of environmental-friendly culture practices, farm surveillance, crew safety, and social protection. This indicates the need for taking proactive measures to ensure the long-term sustainability of mariculture, particularly in the initial stages of establishment when such interventions are easy to adopt. Based on the insights obtained from the analysis, a broad set of strategies, policy options, and institutional interventions critical to scaling-up coastal mariculture enterprises along the east and west coasts of India are presented.

Background: Aggressive antimicrobial infections together with an increasing in resistance to antimicrobial medications cause a threat to immunocompromised individual. In this context, spiro compounds play an important role in drug discovery research due to their diverse biological activities including antimicrobial activity which is well documented in literature, because of their unique structural properties allow for easy interaction with the target enzyme of the biological system. This biological precedent encouraged us to design and synthesis of novel dispirooxindolopyrrolidine hybrid heterocycles via multicomponent cycloaddition protocol. Materials and methods: Novel class of dispirooxindolopyrrolidine hybrid heterocycles has been synthesized by multicomponent 1,3-dipolar cycloaddition methodology and the structure of the products was determined through spectroscopic analysis. The synthesized organic compounds were evaluated for their antimicrobial activities using sensitivity test with standard agar well diffusion method. Results: The synthesized new class of dispiropyrrolidine embedded indandione hybrids showed significant antimicrobial activity against carbapenemase producing Klebsiella pneumoniae (CKPs) isolated from hospital patients. Compound that possessing chlorine substituted on the aryl ring exhibited more potent antimicrobial activities and the zone of inhibitions was observed between 7.00 ± 0.09 and 18.40 ± 0.70 mm. The MIC value of compound 4b was 0.030 mg/mL against tested CKP. Conclusion: A new class of dispiropyrrolidine heterocyclic hybrids were synthesized in good to excellent yield employing multicomponent 1,3-dipolar cycloaddition strategy. Among them, compounds bearing 4-chloro substituted on the aryl ring exhibited notable activity just equal to the standard drug, ciprofloxacin. Future studies are needed to elucidate the pharmacological properties of new compounds that were synthesized in our laboratory for the novel therapeutic development.

Background: Microbial infections together with rising drug resistance pose a threat to immunocompromised individual. In this perspective, compounds with spirooxindolopyrrolidine play a significant role in research on antimicrobial drug delivery research owing to their various pharmaceutical activities. Spiroheterocyclic compounds are present in number of medications as active motif due to their exceptional structural properties which enable for easy interaction with the protein of the biological target. Inspired by this biological precedent encouraged to synthesize a new class of dispirooxindole fused pyrrolidine heterocycles via a three-component cycloaddition strategy. Materials and Methods: The new class of structurally intriguing spirooxindolopyrrolidines were synthesized through three component cycloaddition process and the structure of products were assigned through spectroscopic analysis. The newly synthesized compounds were assessed for their antimicrobial sensitivity test with standard Kirby Bauer method with common drugs. Results: The structurally unexplored hybrid heterocycles fused spirooxindolopyrrolidine exhibited excellent antimicrobial activity against the common nosocomial microbial pathogens. Of four compounds, the compound bearing a chlorine atom on the aryl ring (4a) exhibited significant antimicrobial activity (zone of inhibition: 9.00 ± 1.00–17.00 ± 0.35 mm and MIC: 16.00–256.00 μg/mL) against selected nosocomial infection causing microbial pathogens. Hence, the compound 4a has been considered as an effective drug of interest in therapeutic field for compacting infectious diseases causing pathogens. Conclusion: With an aim of developing more effective and economically more affordable antimicrobial leads with a unique mechanism of action, we have designed and synthesized structurally diverse spirooxindolopyrrolidine tethered hybrids that has been assayed against multidrug resistant nosocomial pathogens. The regioisomer having chloro substituted on the phenyl ring showed potent activity when compared to standard drug. Future studies are required to explicate the pharmacological properties of new hybrid heterocycles that have been synthesized in our laboratory for the novel therapeutic development.

Structurally interesting chromeno-quinolines were constructed via the cyclization reaction of O-propargylated naphthaldehyde and substituted anilines in good yields. We explored compound methyl-chromenoquinoline (MCQ) in detail for its optical properties using Time-dependent density-functional theory (TD-DFT) and experimental studies. The conjugated-polymer (CP) Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(2,5-p-xylene)] or [(ADS145UV or PFOPX)] was studied as donor. The TD-DFT implied that MCQ is a fluorescent compound with well-defined highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) structure at −5.327 eV and −1.836 eV, respectively, with an energy gap of 3.49 eV in toluene captivity. The TD-DFT-based model and experimental study showed an energy gap of 3.326 eV and 3.351 eV, respectively, and the deviation was 0.025 eV. The experimental studies of MCQ showed solvent-dependent fluorescence peak shifted from 445 ± 2 nm to 538 ± 2 nm for dielectric constant ranging from 0.01 (hexane) to 10.2 (water). Despite the good optical properties, MCQ produced a weak laser-induced fluorescence (LIF) and not produce amplified spontaneous emission (ASE) to any pump energy of 3rd harmonic from Nd:YAG laser (5 ns, 355 nm). When PFOPX of concentration 500 nM (500 μL) was added to MCQ of 506 mM (3.5 mL) concentration, the LIF suddenly improved tenfold due to efficient Fluorescence resonance energy transfer (FRET) process. At the optimal concentration of PFOPX (670 nM) in MCQ solution, the spectrum changed dramatically. The spectrum has five peaks with a LIF in the background, where peaks around 393.5 nm and 417.3 nm attribute to the oligomer; 438.7 nm attributed to a combined fluorescence of PFOPX and MCQ; 466.4 nm, and 493.1 nm corresponding to MCQ. Analysis shows that the peaks at 440 nm (partly) and 493 nm were ASE from MCQ.

Amyotrophic lateral sclerosis (ALS) is a multi-systemic, incurable, amyloid disease affecting the motor neurons, resulting in the death of patients. The disease is either sporadic or familial with SOD1, C9orf72, FUS, and TDP-43 constituting the majority of familial ALS. Multi-omics studies on patients and model systems like mice and yeast have helped in understanding the association of various signaling and metabolic pathways with the disease. The yeast model system has played a pivotal role in elucidating the gene amyloid interactions. We carried out an integrated transcriptomic and metabolomic analysis of the TDP-43 expressing yeast model to elucidate deregulated pathways associated with the disease. The analysis shows the deregulation of the TCA cycle, single carbon metabolism, glutathione metabolism, and fatty acid metabolism. Transcriptomic analysis of GEO datasets of TDP-43 expressing motor neurons from mice models of ALS and ALS patients shows considerable overlap with experimental results. Furthermore, a yeast model was used to validate the obtained results using metabolite addition and gene knock-out experiments. Taken together, our result shows a potential role for the TCA cycle, cellular redox pathway, NAD metabolism, and fatty acid metabolism in disease. Supplementation of reduced glutathione, nicotinate, and the keto diet might help to manage the disease.

In this work, nitrogen- and oxygen-doped fluorescent carbon dots (NOFCDs) were prepared using a simple green hydrothermal carbonization technique. Aqueous ammonia and the plant extract of Garcinia mangostana were used as a source of nitrogen and carbon, respectively. The prepared NOFCDs were examined using a variety of microscopic and spectroscopic techniques for physicochemical characterization. Fluorescence and UV–visible spectroscopy measurements were used to analyze the NOFCDs’ excitation-dependent fluorescent emission and absorption nature. It is observed that fluorescence intensity was excited at 320 nm and the strongest emission peak absorbed at 405 nm. The HRTEM imaging revealed NOFCDs to be spherical in shape with particle size at 3.58 nm. Moreover, the amorphous nature of NOFCDs was verified by X-ray diffraction, Raman spectroscopy, and SAED pattern techniques. Through FTIR, XPS, and EDS investigations, the doping of nitrogen and oxygen over the surface of the NOFCDs was evaluated and validated. The presence of carboxylic, amine, hydroxyl, and carbonyl functional groups on NOFCDs’ surface was shown by XPS and FTIR investigations. By using NaBH4, the obtained NOFCDs were demonstrated to possess excellent catalytic activity in the detoxification of methylene blue. Overall, this study revealed that the NOFCDs synthesized from green sources could be a promising material for catalytic and environmental remediation applications.

The risk of heavy metals contamination in meat and meat products is of great concern for both food safety and from human health point of view. The present study was carried out to assess the heavy metal residues such as Pb, Cd, As and Hg in broiler chicken meat, neck and edible organs (liver and kidney). In the present study, 150 samples were randomly collected from major cities (Chennai, Coimbatore, Madurai, Trichy, and Salem) of Tamil Nadu state, India and analyzed for Pb, Cd, As and Hg residues (mg/kg) using inductively coupled plasma-mass spectrometry (ICP-MS) technique. The results revealed that lead (Pb) concentration was higher in meat and liver samples of all cities and the highest concentration was detected in Chennai followed by Coimbatore, whereas in kidney and neck samples, Chennai metropolitan alone exceeded the MRL value of 0.5 and 0.1 mg/kg respectively. The residues of cadmium and mercury in meat and meat samples were within the permissible limit in all the metropolitans. Arsenic was found exceeding the MRL of 0.1 mg/kg in the breast samples of all the metropolitans (0.2141–2.2285 mg/kg, the highest being in Trichy), except for Madurai, which recorded very low value (0.0239 mg/kg). Arsenic was found in the range of 0.1110–1.0850 mg/kg in liver samples thus exceeding MRL value. Neck and kidney samples did not contain any Arsenic. Thus it can be concluded that the lead concentration in meat and edible organ samples collected from all the metropolitans exceeded the MRL values and is an indication of contamination. Appropriate precautions are warranted to minimize the heavy metal consumption contamination especially of Pb and As.

Stem cells serve as an ideal source of tissue regeneration therapy because of their high stemness properties and regenerative activities. Mesenchymal stem cells (MSCs) are considered an excellent source of stem cell therapy because MSCs can be easily obtained without ethical concern and can differentiate into most types of cells in the human body. We prepared cell culture materials combined with synthetic polymeric materials of poly-N-isopropylacrylamide-co-butyl acrylate (PN) and extracellular matrix proteins to investigate the effect of cell culture biomaterials on the differentiation of dental pulp stem cells (DPSCs) into neuronal cells. The DPSCs cultured on poly-L-ornithine (PLO)-coated (TPS-PLO) plates and PLO and PN-coated (TPS-PLO-PN) plates showed excellent neuronal marker (βIII-tubulin and nestin) expression and the highest expansion rate among the culture plates investigated in this study. This result suggests that the TPS-PLO and TPS-PN-PLO plates maintained stable DPSCs proliferation and had good capabilities of differentiating into neuronal cells. TPS-PLO and TPS-PN-PLO plates may have high potentials as cell culture biomaterials for the differentiation of MSCs into several neural cells, such as cells in the central nervous system, retinal cells, retinal organoids and oligodendrocytes, which will expand the sources of cells for stem cell therapies in the future.