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The 2,4,6-trifluoro-5-chloro pyrimidine (TF5CP) was chosen for extensive investigation of its theoretical and experimental vibrational assignments, structural benchmarks, and spectroscopic (FT-IR, FT-Raman, UV–Vis, and NMR) investigations by Hartree–Fock (HF) functional with 6-311 + G(2d,p) basis set. The spectrum of detailed vibrational interpretation was to be provided by the MOLVIB software. Bonding orbitals participate in all stages of natural bond orbitals (NBO) analysis as donors and acceptors, which stabilizes molecules through intermolecular charge transfer. Molecular docking research was used to foresee the binding interactions of the TF5CP derivative with the receptor 3WZD. Auto-dock software was used to a conduct receptor–ligand docking investigation. According to the molecular docking results, the highest mean negative binding affinity (–5.639 kcal/mol) was exhibited by the current chemical. Based on the five-point rule of Lipinski, drug similarity was determined, and the ADMET variables were also predicted. [ABSTRACT FROM AUTHOR]

FTIR, FT-Raman and NMR are studied to explore the functional groups, the vibration modes and its coupling interactions for the grown single crystal piperazine-1,4-diium bis (4-aminobenzenesulfonate) (PABS). The cut-off wavelength at 303 nm of UV–Visible spectrum exhibits great transmittance over the entire visible spectrum. Photoluminescence spectral study revealed the electron excitation notably in blue emission range. The range of susceptibility and nonlinear refractive index was obtained from second and third harmonic generations of PABS crystals. At various temperatures, the thermal stability of the crystal and the crystal dielectric characteristics had been studied in relation to frequency. The hardness of the crystal was obtained by microhardness measurements. [ABSTRACT FROM AUTHOR]

The compound 4-cholorophenoxy acetonitrile (CPAN) was examined using Nonlinear optical properties in the current study. With the aid of normal coordinate analysis and the SQMFF methodology, vibrational analysis of FT-IR and FT-Raman has been conducted. Natural bond orbital analysis is used to analyze the electronic stability of the compound created by hyper conjugative contacts and charge delocalization, and the Frontier molecular orbital energy gap confirms the molecule's optical activity. ESP recognizes the nucleophilic and electrophilic areas of molecules, and the chemical implication of molecules was explained using ELF, LOL. Third-order nonlinear optical (NLO) investigations are carried out on a CPAN crystal using the Z-scan technique, and optical properties are established. [ABSTRACT FROM AUTHOR]

Abstract Platinum-resistant phenomena in ovarian cancer is very dangerous for women suffering from this disease, because reduces the chances of complete recovery. Unfortunately, until now there are no methods to verify whether a woman with ovarian cancer is platinum-resistant. Importantly, histopathology images also were not shown differences in the ovarian cancer between platinum-resistant and platinum-sensitive tissues. Therefore, in this study, Fourier Transform InfraRed (FTIR) and FT-Raman spectroscopy techniques were used to find chemical differences between platinum-resistant and platinum-sensitive ovarian cancer tissues. Furthermore, Principal Component Analysis (PCA) and machine learning methods were performed to show if it possible to differentiate these two kind of tissues as well as to propose spectroscopy marker of platinum-resistant. Indeed, obtained results showed, that in platinum-resistant ovarian cancer tissues higher amount of phospholipids, proteins and lipids were visible, however when the ratio between intensities of peaks at 1637 cm−1 (FTIR) and at 2944 cm−1 (Raman) and every peaks in spectra was calculated, difference between groups of samples were not noticed. Moreover, structural changes visible as a shift of peaks were noticed for C–O–C, C–H bending and amide II bonds. PCA clearly showed, that PC1 can be used to differentiate platinum-resistant and platinum-sensitive ovarian cancer tissues, while two-trace two-dimensional correlation spectra (2T2D-COS) showed, that only in amide II, amide I and asymmetric CH lipids vibrations correlation between two analyzed types of tissues were noticed. Finally, machine learning algorithms showed, that values of accuracy, sensitivity and specificity were near to 100% for FTIR and around 95% for FT-Raman spectroscopy. Using decision tree peaks at 1777 cm−1, 2974 cm−1 (FTIR) and 1714 cm−1, 2817 cm−1 (FT-Raman) were proposed as spectroscopy marker of platinum-resistant.

Although the normal Raman scattering effect is inherently weak in diluted solutions such as environmental waters and dedicated enhancing techniques are already suitable for trace analysis of many harmful compounds, pollutants, toxins, and other species from aquatic environments, here we demonstrate how Raman spectroscopy techniques and technology can be effectively applied for environmental water analysis. Usually, normal Raman spectra of environmental waters, such as seawater, salt lakes waters show a weak-medium sulfate signal at about 981 cm-1 along with the stretching and bending modes of water. Rarely, weak bands attributable to dissolved CO2 and HCO3- are visible with weak intensity. We compared NIR-Raman and Raman spectra with visible laser excitation at 532 nm, which is resonant for carotenoids-containing microorganisms from water in bulk liquid or drop coating deposition samples, in multiple water samples from different spatial and temporal locations to include seawaters from Adriatic Sea (oligotrophic), Black Sea (eutrophic) and salt lakes waters (Cojocna Lakes (Lake1 and Lake2), Ursu Lake, Dead Sea). Valuable information can be obtained by combining resonance Raman spectroscopy using a Renishaw InVia Raman system coupled with a Leica research-grade microscope with a 532 nm laser with information from the FT-Raman spectra of the same waters. When photosynthetic microorganisms are abundant, in non-resonance conditions, a weak band of carotenoids is visible in FT-Raman or NIR-Raman spectra, suggesting photosynthetic microorganisms abundance. Such bulk waters show a high fluorescence background that sometimes covers any band, or reveal resonantly-enhance carotenoid bands arising from microorganisms under 532 nm excitation when Raman spectra of bulk liquid are tried. Drop coating deposition Raman (DCDR) technique could be more effectiv in rapidly assessing water droplet content under confocal micro-Raman spectroscopy. Both FT-Raman and microscopy techniques always record the sulfate ν1 (SO42-) Raman band at ~981 cm- 1 and water bands, δ(OH) at ~1637 cm-1 and ν(OH) Raman band at ~3218 cm-1 as shown in several comparative examples. Relative intensity ratio of ~981 cm- 1 and ~1637 cm-1 is proportional to sulfate concentration and can be used for quantitative sulfate analysis, based on an adequate calibration curve of sulfate solutions. Two sample tests for variance (F-test) revealed significant differences between relative intensity ratio between the Black Sea and Adriatic Sea samples when p

Platinum-resistant phenomena in ovarian cancer is very dangerous for women suffering from this disease, because reduces the chances of complete recovery. Unfortunately, until now there are no methods to verify whether a woman with ovarian cancer is platinum-resistant. Importantly, histopathology images also were not shown differences in the ovarian cancer between platinum-resistant and platinum-sensitive tissues. Therefore, in this study, Fourier Transform InfraRed (FTIR) and FT-Raman spectroscopy techniques were used to find chemical differences between platinum-resistant and platinum-sensitive ovarian cancer tissues. Furthermore, Principal Component Analysis (PCA) and machine learning methods were performed to show if it possible to differentiate these two kind of tissues as well as to propose spectroscopy marker of platinum-resistant. Indeed, obtained results showed, that in platinum-resistant ovarian cancer tissues higher amount of phospholipids, proteins and lipids were visible, however when the ratio between intensities of peaks at 1637 cm−1 (FTIR) and at 2944 cm−1 (Raman) and every peaks in spectra was calculated, difference between groups of samples were not noticed. Moreover, structural changes visible as a shift of peaks were noticed for C–O–C, C–H bending and amide II bonds. PCA clearly showed, that PC1 can be used to differentiate platinum-resistant and platinum-sensitive ovarian cancer tissues, while two-trace two-dimensional correlation spectra (2T2D-COS) showed, that only in amide II, amide I and asymmetric CH lipids vibrations correlation between two analyzed types of tissues were noticed. Finally, machine learning algorithms showed, that values of accuracy, sensitivity and specificity were near to 100% for FTIR and around 95% for FT-Raman spectroscopy. Using decision tree peaks at 1777 cm−1, 2974 cm−1 (FTIR) and 1714 cm−1, 2817 cm−1 (FT-Raman) were proposed as spectroscopy marker of platinum-resistant. [ABSTRACT FROM AUTHOR]

An organic 5‐methyl‐1H‐imidazole‐3‐ium‐4‐carboxybutanoate (5MIC) co‐crystal is grown by slow evaporation solution growth technique (SEST) at room temperature. The 5MIC is synthesized using 4‐methylimidazole and glutaric acid in a 1:1 ratio using methanol as a solvent. The 5MIC crystal lattice parameters are identified using single‐crystal X‐ray diffraction analysis. The experimental X‐ray diffraction (XRD) and DFT structural parameter values have good correlations. The intermolecular interactions of the 5MIC crystal are found using Hirshfeld surface and 2D fingerprint plots. The computed C–N stretching vibration of the imidazole ring is observed at 1498, 1233, and 1064 cm−1. The HOMO is located on 4‐methylimidazole moiety of 5MIC molecule. Densities of state are used to find out the molecular orbital compositions of the 5MIC molecule. Mulliken analysis shows that the C13 (−0.86) atom has the lowest negative charge. The MEP surface color coded of 5MIC lies between 7.950 e−3 and −7.950 e−3. The 5MIC molecule has four types of intermolecular transitions. The first‐order hyperpolarizability (β) value of 5MIC molecule is 5.48×10−30 esu. The 5MIC crystal is thermaly stable up to 146 °C. The photoluminescence emission is observed from 400 to 600 nm. The 5MIC crystal shows SHG characteristics. [ABSTRACT FROM AUTHOR]

Binary mixtures of active pharmaceutical ingredients (API) are researched to improve the oral bioavailability of pharmaceutical dosage forms. The purpose of this study was to obtain mixtures of meloxicam and L-tartaric acid because tartaric acid improves intestinal absorption and meloxicam is more soluble in a weakly basic environment. The mixtures in the 0–1 molar fraction range, obtained from solvent-assisted mechanosynthesis, were investigated by differential scanning calorimetry (DSC), Fourier Transform Infrared (FTIR) spectroscopy, Fourier Transform Raman spectroscopy (FT-Raman), X-ray powder diffraction (XRD) and solubility tests. The physicochemical characteristics of the compounds obtained from DSC data reveal, for the first time, the formation of a co-crystal at meloxicam molar fraction of 0.5. FTIR spectroscopy data show the existence of hydrogen bonds between the co-crystal components meloxicam and L-tartaric acid. FT-Raman spectroscopy was used complementary with FT-IR spectroscopy to analyze the pure APIs and their mixtures, to emphasize the appearance/disappearance and the shifts of the position/intensity of vibrational bands, following the formation of hydrogen-bonded structures or van der Waals interactions, and to especially monitor the crystal lattice vibrations below 400 cm−1. The experimental results obtained by X-ray powder diffraction confirmed the formation of the co-crystal by the loss and, respectively, the apparition of peaks from the single components in the co-crystal diffractogram. The solubility tests showed that the co-crystal product has a lower aqueous solubility due to the acidic character of the other component, tartaric acid. However, when the solubility tests were performed in buffer solution of pH 7.4, the solubility of meloxicam from the co-crystal mixture was increased by 57% compared to that of pure meloxicam. In conclusion, the studied API mixtures may be considered potential biomaterials for improved drug release molecular solids. [ABSTRACT FROM AUTHOR]

Anthraquinone derivatives are well recognized for their anticancer activities and pharmacological properties. In the present study, comprehensive theoretical and experimental FT-IR, FT-Raman, and UV-visible spectroscopic studies on the 1-Chloroanthraquinone (CAQ) molecule were carried out. The optimized molecular structure and harmonic vibrational frequencies was calculated using Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned, which correlated well with the previous literature. The UV-visible absorption spectrum of the CAQ molecule was computed in the liquid phase (ethanol), which exhibits n–π* electronic transition, and the results were compared with the observed UV-visible spectrum. From the frontier molecular orbital analysis, the calculated energy gap value (4.03 eV) indicates that the CAQ molecule has a stable structure and the value was comparable with the band gap energy value of the reported bioactive molecules. The electron back donation from the carbonyl group oxygen atom to the benzene ring was identified using Mulliken atomic charge distribution analysis. Molecular electrostatic potential surface analysis confirms the reactive sites of the molecule. The natural bond orbital analysis validates electron back donation from the carbonyl group oxygen atom to the benzene ring of the CAQ molecule. The molecular docking analysis results that the CAQ molecule acts as a good inhibitor of histone deacetylase 6 (HDAC6) protein. HDAC6 protein is associated with oral squamous cell carcinoma. Thus, the present study paves the way for designing novel drugs for the treatment of oral squamous cell carcinoma. [ABSTRACT FROM AUTHOR]

The crystal of 4 Bromo − 4' Chloro Benzylidene Aniline-BCBA is synthesized and crystallized in the orthorhombic with Pccn space group. The lattice constants are a = 24.995 Å, b = 6.286 Å, c = 7.326 Å. The bond parameters are reported with statistics for the comparison purpose. The computational structural analyses about Vander Waal's, 3D representation are portrayed; Raman spectroscopy provides the functional groups of BCBA. Mass spectrometer data reveal the molecular mass of BCBA as 295.5797; the Vander Waal's type of interactions presented in the title compound, a systematic study of Super-cell, Laue's model and Clinographic view of BCBA and device displays are carried out computationally. Hirshfeld surface analysis is used to envisage the many intermolecular interactions for the configuration of supramolecular structural design of BCBA. Dielectric properties are studied in the ambience of the room temperature for identifying the existence of all polarizations and in bio-medicinal use too as a better agent against diabetic macro level as IC50 of 48.76 and 52.12 for alpha-amylase and alpha-glucosidase as in-vitro case; the wear and tear of BCBA-macro is better scaled up for tribological study with frictional coefficient as 3*10−3. [ABSTRACT FROM AUTHOR]

The current study focuses on the combined experimental and theoretical FT-IR and FT-Raman spectra of 1-carboxy-4-ethoxybenzene (1C4EB), to obtain vibrational frequencies and optimal geometrical parameters by HF and DFT. For 1C4EB, the kind of intramolecular interactions and their stabilization were performed by Natural Bond Orbital analysis. The Nonlinear optical p properties and the conclusive evidence for ICT were also analyzed. The electronic energies and absorption spectra in different mediums were determined. Furthermore, Mulliken charges distribution, molecular electrostatic potential maps, the condensed Fukui function and thermodynamic parameters were calculated. The topological properties and IRI were analyzed with the Multiwfn program. In molecular docking, target proteins 4ULE and 2EEP were used to investigate sugar phosphatase and Prolyl aminopeptidase inhibitor properties. The least binding energy -6.7 kcal/mol is observed for the selected protein 4ULE. The molecular dynamics of the complex between the proteins 4ULE and 2EEP – ligand, binding free energies also calculated by the Poisson-Boltzmann surface area method.

The primary objective of research to reveals the effective drug treatment for corona virus disease (COVID-19). The current study on alpha-cyano-4-hydroxycinnamic acid (ACHC), the theoretical predictions were done by using Gaussian 09 W software on the basis of DFT/ TDFT/B3LYP methods with basis set of 6–311++G (d, p). The vibrational wavenumbers were obtained from the observed FT-IR and FT-Raman spectra and these vibrations were assigned on the basis of their potential energy distribution (PED) contribution. 1H and 13C NMR chemical shift of the molecule were computed by using Gauge independent atomic orbital (GIAO) method. In UV-Visible analysis the electronic transition was predicted by Time-dependent self-consistent field (TD-SCF)/DFT method. NBO analysis was done to understand the possible the intermolecular interaction, electron transition within the donor and acceptor orbitals of the molecule. The HOMO and LUMO indicates the prominent charge transfer possibilities and its energy gap shows stability of the molecule. A molecular electrostatic potential (MEP) image shows the electrophilic and nucleophilic sites of the molecule. Molecular docking analysis was carried out against Agaricus bisporus tyrosinase (2Y9X) and severe acute respiratory syndrome corona virus 2 (6LZG).

In this present work, to investigate the physicochemical properties of the molecules, extensive quantum chemical calculations have been performed on 2-cyano-5-fluoropyridine (2C5FP) and 3-cyano-2-fluoropyridine (3C2FP). Infrared and Raman spectra analysis have been carried out to study the vibrational modes of the molecule. Based on density function theory (DFT) with 6–311 ++ G (d, p) basis set, was also used to compute the same modes. As a result of intramolecular interactions, charge transfer or delocalization of charge has been explained by natural bond orbital analysis. The NMR study was also carried out experimentally and theoretically. The nucleophilic and electrophilic sites were predicted by Molecular Electrostatic Potential surface (MEP). By using the same functional and basis set and GIAO method, theoretical predictions were made. The absorption wavelengths of title molecules have been studied both theoretically and experimentally using UV–visible analysis. The Mullikan population analysis and Natural atomic charges are used to calculate the net charges of the atoms in the molecules, and the calculated net charges are compared to the experimental chemical shift values. A molecular docking study revealed that the title molecules may have antidiabetic properties when bound to protein Glycogen Phosphorylase B Complexed Glucose.

The FT-IR and FT-Raman spectra was recorded within the range of 4000 -500 cm−1 and compared with the theoretically obtained spectra. The 13C and 1H NMR chemical shifts have been calculated using the GIAO technique, and the output has been compared with experimental data. The optimized molecular structure and stability analysis of the aztreonam compound have been calculated by the DFT/B3LYP/6–311++G(d,p) level of theory. The molecular electrostatic potential, chemical descriptors, and HOMO-LUMO energies were also calculated. The in silico pharmacological evaluation shows that the title molecule exhibit drug-likeness, and ADMET properties. The ADMET results also indicate that the molecule can be employed in anti-tuberculosis treatments to discover new drugs. Furthermore, molecular docking analyses have been performed to understand the most active binding sites of the compound with the target protein. The molecules are docked with the PknB protein, with free binding energy values of Aztreonam is -7.25 and Mitoxantrone is -6.79 kcal/mol.

Abstract The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the Ethyl Coumarin-3-Carboxylate (ECC) molecule were carried out. The ECC compound’s pharmacological properties were also investigated, utilizing antibacterial and anticancer activity investigations. Initially, the ECC molecule was optimized by the density functional theory B3LYP method with a 6-311 G++ (d,p) basis set using the Gaussian 09 W program. The optimized molecular structure provides the harmonic vibrational frequencies of the ECC molecule. The observed and computed vibrational wavenumbers were assigned and found to be well correlated. UV-Vis absorption spectrum analysis indicates that the molecule contains π →π* and n → π* electronic transitions. The Frontier molecular orbital analysis confirmed the molecular reactivity and bioactivity of ECC, while the Mulliken atomic charge distribution analysis pinpointed the molecule’s reactive sites. Antibacterial testing demonstrated the ECC compound’s inhibitory effect on various bacterial strains, with a particular impact on Klebsiella pneumonia. In vitro, anticancer assessments showcased ECC's stronger inhibitory effects on A549 lung cancer cell lines compared to HeLa cervical cancer cell lines. Additionally, in silico molecular docking investigations provided further validation that the ECC compound can inhibit the function of the epidermal growth factor receptor, a factor associated with lung cancer. As a result, this study lays the foundation for the development of novel drugs for lung cancer treatment. [ABSTRACT FROM AUTHOR]

The newly synthesized 3-(2-Hydroxyphenyl)-1-phenyl propenone was analyzed. In this work, optimization of the 3-(2-hydroxyphenyl)-1-phenyl propanone was carried out with DFT using B3LYP method utilizing 6-311++G(d,p) basis set. The structure parameters of the compounds as molecular geometry, bond lengths, bond angles, atomic charge, and HOMO-LUMO energy gap have been investigated and compound with the reported experimental results. The donor and acceptor interactions in 3-(2-Hydroxyphenyl)-1-phenyl propenone were investigated using natural bond orbital (NBO) analysis. By matching the obtained UV-Vis spectra to the time-dependent (TD)-DFT analysis, the energies of band gap, absorption wavelength, and oscillatory strength of 3-(2-Hydroxyphenyl)-1-phenyl propenone were found. Density of states for total (TDOS), partial (PDOS), and also overlap population (OPDOS) analysis were obtained. Molecular electrostatic potential (MEP) provides the information on the electrophilic, nucleophilic, and free radical prone reactive sites of the molecule. Non-linear optical features were demonstrated from the first-order hyperpolarizability. Based on the above results the 3-(2-Hydroxyphenyl)-1-phenyl propenone compound was investigated for further biological investigation. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions, and the absorption wavelengths. The Molecular docking (ligand-protein) simulations have been performed using the Auto Dock version 4.2.6. [ABSTRACT FROM AUTHOR]

This study intended to evaluate the potential industrial applications of various Acacia species (Acacia melanoxylon, Acacia longifolia, Acacia cyclops, Acacia retinodes, Acacia pycnantha, Acacia mearnsii, and Acacia dealbata) by examining their chemical composition, antioxidant, and antimicrobial properties. Using high-resolution mass spectrometry, a comprehensive analysis successfully identified targeted compounds, including flavonoids (flavonols/flavones) and phenolic acids, such as 4-hydroxybenzoic acid, p-coumaric acid, and ellagic acid. Additionally, p-coumaric acid was specifically identified and quantified within the hydroxycinnamic aldehydes. This comprehensive characterization provides valuable insights into the chemical profiles of the studied species. Among the studied species, A. pycnantha exhibited a higher concentration of total phenolic compounds, including catechin, myricetin, quercetin, and coniferaldehyde. Furthermore, A. pycnantha displayed notable antibacterial activity against K. pneumoniae, E. coli, S. Typhimurium, and B. cereus. The identified compounds in Acacia pods and their shown antibacterial activities exhibit promising potential for future applications. Moreover, vibrational spectroscopy was a reliable method for distinguishing between species. These significant findings enhance our understanding of Acacia species and their potential for various industrial applications. [ABSTRACT FROM AUTHOR]

The hybrid correlation method is used to examine the spectra of 5-hydroxy-2-nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, and NMR ranges. For the best molecular shape, vibrational wavenumbers, infrared intensities, and Raman activity using density functional theory, B3LYP and the 6–311++G(2d,p) basis set were used. The MOLVIB software was tasked with providing an in-depth interpretation of the vibrational spectra. Intermolecular charge transfer is a result of bonding orbitals participating as donors and acceptors in all phases of NBO analysis, which stabilizes molecules. High gastrointestinal absorption, but no brain–blood barrier penetration or cytochrome P450 inhibition, was observed despite the expected ADMET characteristics and expected gastrointestinal absorption ((1A2, 2B6, 2C8, 2C9, 2C19, 2D6, and 3A4/5). Following CFN and EDE, the results of molecular docking showed that 5H2NB had the highest negative mean binding affinity of –5.818 kcal/mol, followed by CFN and EDE. 5H2NB also had a more significant hydrogen bond with the amino acid residues of selected receptor proteins. As a result, the current compound may be described as a possible analeptic agent. [ABSTRACT FROM AUTHOR]

The FT–IR, FT–Raman and UV–Vis spectra of 2E-1-(3-bromothiophene-2-yl)-3-(1, 3-benzodioxol-5-yl)prop-2-en-1-one (BTBD) have been performed experimentally and simulated theoretically. The present investigation focuses mainly on quantum chemical calculations and the spectral characteristics of the molecule. The observed and theoretical wavenumbers have been assigned to respective vibrational modes through potential energy distribution (PED). The non-linear optical (NLO) properties have been explored through the calculation of the first hyperpolarizability of the BTBD compound. In the MEP map, it is evident that the negative site located the carbonyl group and the positive site over the CH2 group of 1, 3-benzodioxol, and all hydrogen atoms. From the HOMO–LUMO orbital investigation, the HOMO is caped on the C = O and C–C excluding the thiophene ring. The UV-Visible spectrum, the electronic properties which include wavelength, excitation energies, and oscillator strength were simulated via the DFT method. The antifungal ability of the molecule is predicted through in vitro evaluation toward four fungal strains. The NBO analysis confirms the hyper conjugative interaction and stabilization energy E (2). The in vitro anti-inflammatory activity was done via the protein denaturation assay method at various concentrations. Molecular docking studies were carried out to predict the active binding residues of the target. [ABSTRACT FROM AUTHOR]

A vibrant non-linear optical single crystal of cadmium chloride doped L-alanine p-toluene sulfonic acid (LAPTCd) was grown by slow evaporation. XRD analysis was carried out and obtained the cell parameter for the grown crystal. The grown LAPTCd crystal belongs to the orthorhombic crystal system with non-centro symmetric space group P212121. The presence of the dopant was confirmed from an energy dispersive X-ray analysis. FT-IR and FT-Raman spectra were recorded and the presence of different functional groups and vibrations confirmed in the grown crystal. The UV–Vis–NIR absorption and transmittance spectrum shows that the crystal has a good optical transparency within the range 200–800 nm. The optical parameters have also been calculated, and it has a lower wavelength cutoff at around 235 nm. The optical energy band gap of the crystal was calculated from Tauc's Plot and it is 5.24 eV. The fluorescence spectrum of the crystal reveals that the excitation wavelength is 489.97 nm. The thermal stability and the melting point of the crystal were analyzed by TG/DTA. The efficiency of second harmonic generation of the LAPTCd crystal is found to be 0.7 times more that of KDP crystal. [ABSTRACT FROM AUTHOR]

Binary mixtures of active pharmaceutical ingredients (API) are researched to improve the oral bioavailability of pharmaceutical dosage forms. The purpose of this study was to obtain mixtures of meloxicam and L-tartaric acid because tartaric acid improves intestinal absorption and meloxicam is more soluble in a weakly basic environment. The mixtures in the 0–1 molar fraction range, obtained from solvent-assisted mechanosynthesis, were investigated by differential scanning calorimetry (DSC), Fourier Transform Infrared (FTIR) spectroscopy, Fourier Transform Raman spectroscopy (FT-Raman), X-ray powder diffraction (XRD) and solubility tests. The physicochemical characteristics of the compounds obtained from DSC data reveal, for the first time, the formation of a co-crystal at meloxicam molar fraction of 0.5. FTIR spectroscopy data show the existence of hydrogen bonds between the co-crystal components meloxicam and L-tartaric acid. FT-Raman spectroscopy was used complementary with FT-IR spectroscopy to analyze the pure APIs and their mixtures, to emphasize the appearance/disappearance and the shifts of the position/intensity of vibrational bands, following the formation of hydrogen-bonded structures or van der Waals interactions, and to especially monitor the crystal lattice vibrations below 400 cm−1. The experimental results obtained by X-ray powder diffraction confirmed the formation of the co-crystal by the loss and, respectively, the apparition of peaks from the single components in the co-crystal diffractogram. The solubility tests showed that the co-crystal product has a lower aqueous solubility due to the acidic character of the other component, tartaric acid. However, when the solubility tests were performed in buffer solution of pH 7.4, the solubility of meloxicam from the co-crystal mixture was increased by 57% compared to that of pure meloxicam. In conclusion, the studied API mixtures may be considered potential biomaterials for improved drug release molecular solids.

This article reports on molecular modeling using density functional theory (DFT) performed on L-cysteinium methanesulfonate (L-CMS). Calculations were performed on the B3LYP/LanL2DZ level with 6-31 G(d,p) basis set using the Gaussian 09 program package. The optimized structure, HOMO-LUMO, energy gap, electronic properties, MEP, dipole moment, first-order molecular hyperpolarizability (β), chemical potential, global hardness, softness, global electrophilicity, and natural bond orbital analysis of this compound were studied by computational procedures. Intermolecular O-HO, N-HO, and S-HO hydrogen-bonding interactions with different motifs were observed in the crystal structure. Hirshfeld surface analyzes were also performed. Energy frameworks have been constructed to understand the packing of molecules by examining the different intermolecular interaction energies. [ABSTRACT FROM AUTHOR]

Herein, 1‐(2,6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one (DBMPBC) is chosen to be thoroughly investigated in terms of structural, spectroscopic (FT‐IR, FT‐Raman) and molecular electronic properties based on density functional theory (DFT). The title molecule is synthesized by the reaction of 5,6‐benzo‐4‐bromomethylcoumarin with 2,6‐dibromo‐4‐methylphenol in presence of anhydrous potassium carbonate in dry acetone. All the computational studies for the selected structure are carried out at the theoretical level DFT/B3LYP/6‐311++G (d, p). The theoretically determined geometrical parameters from optimized structure and experimental values are compared to each other to confirm the structural properties of the molecule. The vibrational wavenumbers are studied by FT‐IR and FT‐Raman spectral techniques in both experimental and computational methods and compared to each other. The detailed vibrational assignments are assigned through potential energy distribution method by VEDA. The MEP surface analysis is carried out in order to identify the potential sites of electrophilic and nucleophilic attack. The Natural Bond Orbital (NBO) study significantly verified the existence of the intermolecular interactions in the molecule. The stability and reactivity properties of the molecule are estimated in terms of HOMO‐LUMO energies. Molecular docking investigations are carried out to simulate the inhibitory impact of the title molecule against the VEGFR2 (PDB: 2XIR) and PI3K (PDB: 2RDO) receptors for anti‐angiogenic therapy in the treatment of NSCLC. ADMET parameters and toxicity properties of the title molecule is conducted. [ABSTRACT FROM AUTHOR]

Propyl gallate was characterized by utilizing quantum computational investigations using the DFT technique and B3LYP/6-311++G (d, p) basis set using GAUSSIAN 16 W software. The FT-IR, FT-RAMAN, UV-Vis, and NMR chemical shifts of propyl gallate were studied theoretically and experimentally. The estimated vibrational wavenumbers were scaled using a suitable scaling factor after the optimized geometrical parameters were determined. FMO and the HOMO-LUMO energy gap were calculated using the TD-DFT method. NBO and NLO properties were also calculated. The reactive sites were predicted using MEP, ELF, LOL, and RDG. Propyl gallate follows Lipinski's rule and has good drug-likeness, according to the bioactivity evaluation. Molecular docking was performed and the protein-ligand binding properties were discussed and compared to pharmaceuticals already in use against COVID-19, which showed good suppression of SARS-CoV-2. Propyl gallate assay studies were used to predict antibacterial and anti-inflammatory properties. These discoveries could help researchers figure out how to employ the title compound to prevent and cure SARS-CoV-2. [ABSTRACT FROM AUTHOR]

Fagaramide (FA) alkaloid was investigated experimentally using FT-IR, FT-Raman and NMR (1H and 13C) spectra, also theoretically studied using density functional theory (DFT) calculations. To obtain the ground state geometry and vibrational frequencies of FA molecule, DFT calculations were performed at the B3LYP/6-31++G(d,p) level. The potential energy distribution (PED) analysis of the title molecule was obtained with the help of normal co-ordinate analysis (NCA) and these assignments were compared with the experimental FT-IR and FT-Raman spectrum. The natural bond orbital (NBO), reduced density gradient (RDG) and Hirshfeld surface analysis were applied to evaluate the relative strength of hydrogen bond interaction and to represent their effect on the stabilization of molecular arrangements. Electron localization function (ELF) and localized orbital locator (LOL) maps were generated to show electron delocalization in the molecule. The reactivity of the molecule was studied by the investigation of frontier molecular orbital analysis, density of states (DOS), molecular electrostatic potential (MEP) and chemical reactivity descriptors. Furthermore, through molecular docking, the anti-inflammatory activity of FA was studied and discussed. A molecular dynamic simulation (MDS) was employed to explore biomolecular stability. [ABSTRACT FROM AUTHOR]

In the present study, 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one (dimethomorph) was characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1H) techniques. The optimized geometrical parameters and complete vibrational assignments of frequencies based on Potential Energy Distribution (PED) were determined by using Density Functional Theory (DFT) through the B3LYP with the level of 6-31G(d) basis set and compared with the experimental values. Besides, to gain better insight into structural features of title composite, HOMO-LUMO bandgap energy and electron excitation analysis was obtained. Molecular Electrostatic Potential (MEP) energy surface and Fukui function descriptor using natural atomic analysis charges were employed to investigate the most reactive sites of the title compound. Natural bond orbital analysis (NBO) elucidates the delocalization of charge due to intermolecular interactions. The topological studies (RDG, ELF and LOL). Molecular docking done with antifungal, antiviral and antimicrobial proteins endorses the bioactivity of molecule. Drug likeness factors were calculated to comprehend the biological assets of dimethomorph. The stability of the title compound has been investigated via molecular dynamics simulations (MDS). In-vitro analysis was done with two fungal pathogens, such as Aspergillus niger and Candida albicans. [ABSTRACT FROM AUTHOR]

Abstract Background Mushrooms have always been considered an important source of food and biologically active compounds with several medicinal properties. In recent years, different methods were used to study the quality and chemical composition of mushrooms. Among these, Fourier transform infrared (FT-IR) and FT-Raman spectroscopy techniques have been successfully applied to identify different mushroom species. However, the structural biomolecule components existing in the mycelium or in the fruiting bodies may produce strong fluorescence emission that overlaps the Raman radiation, thus avoiding their analyses by Raman. SERS spectroscopy is a powerful technique which uses metal nanoparticles (NPs) to enhance the Raman signal of molecules adsorbed on the NPs surface. In addition, SERS is able to quench the macromolecule florescence. In this work, we have employed silver nanoparticles in order to get mushroom fingerprints based on SERS as quick procedure to analyze and identify different chemical compounds from the fruiting bodies of six edible and/or medicinal mushrooms: Lentinula edodes, Ganoderma lucidum, Pleurotus cornucopiae, Pleurotus ostreatus, Tuber aestivum and Tuber magnatum. Results SERS analyses performed directly on fruiting body fragments produced characteristic spectra for each species. One group of mushrooms (L. edodes, G. lucidum, T. aestivum and T. magnatum) was dominated by the bands of nucleic acids; and the other one (P. cornucopiae and P. ostreatus), by the bands of pigments such as melanins; carotenoids; azafilones; polyketides; and flavonoids located in the cell wall. Additionally, bands corresponding to cell wall polysaccharides, particularly chitosan and 1,3-β D-glucan, were identified in the extracts of P. cornucopiae, P. ostreatus and L. edodes. No signal of cell wall polysaccharides was found in G. lucidum extract. Raman mapping of the analyzed samples was useful in tracking the spatial distribution of the marker bands. Moreover, the principal component analysis (PCA) carried out on the acquired SERS spectra, allows to discriminate the analyzed mushroom species. Conclusions The SERS technique has the ability to generate a strong Raman signal from mushroom fruiting bodies using Ag-NPs deposited directly on intact, untreated mushroom tissues. Using this methodology, commonly applied laboratory time-consuming methods can be avoided or bypassed as well as analysis time can be reduced. Graphical Abstract

The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR) and the frontier energy level analysis of 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one (DMP3H), have been all examined using density functional theory (DFT) methods. Comparisons are made between predicted DFT geometrical parameters and experimental values and also the same performed between the theoretical vibrational wavenumbers and observed data. Chemical reactivity of DMP3H has been studied using DFT/PBEPBE approach that includes frontier orbital energies, optical characteristics and chemical descriptors. Additionally, the cytotoxic activity of the bioactive ligand has been checked against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay. Hence, the docking and in vitro activity against cancer cell lines display positive results and the present ligand performance appears to be a promising way for anticancer agents with better efficacy. [ABSTRACT FROM AUTHOR]

A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV–Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000–400cm−1 and 3500–100cm−1, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR 1H & 13C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule. [ABSTRACT FROM AUTHOR]

The density functional theory with the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) technique and the 6-311++G(d,p) basis set is used to optimize the compound 1-Phenyl- 1,3-butanedione (1P1 3B). The 1-phenyl-1,3-butanedione may be obtained in good yield by first preparing a triketone from acetylacetone and a halogenated benzoyl derivative in the presence of a metal halide and tertiary amine in an organic solvent, and then deacetylating the triketone in the presence of an acid. The geometric characteristics of the featured molecule are calculated, and the vibrational frequencies with potential energy distribution (PED) are determined and compared to experimental data. The time-dependent density-functional theory (TD-DFT) technique was used to compute the frontier Molecular Orbitals. Using the HOMO-LUMO energy values, further electronic properties for 1P1 3B were determined. The reactive sites were estimated using the Electron Localisation Function (ELF), and the Molecular Electrostatic Potential (MEP). As a direct consequence of this, the whole molecule's electrophilic and nucleophilic areas have been mapped out. Natural bond orbital (NBO) calculations were used to investigate the delocalization of electron density. The drug likeness features of 1P13B were investigated. The Ramachandran plot is used to study the stability of hydrolase and antibody proteins. The headline molecule is subjected to molecular docking research in order to better understand its biological activities, as well as the minimal binding energy and hydrogen bond interactions.

Two very important compounds diethylstilbestrol (DESB) and diethylstilbestrol dimethyl ether (DESME) were studied in the present work. DFT theory with B3LYP functional was used to study the vibrational spectra in detail along with other quantum mechanical studies. The compounds were found to interact with graphene monolayer and the results show that there is enhancement in various physicochemical descriptors and enhancement of Raman modes. Enhancement of polarizability values of molecule-graphene complex systems is responsible for the enhancement in Raman intensity of different vibrational modes. The global reactivity descriptors were found out. The compounds are efficient non-linear active materials. DESB and DESME are docked with androgen receptor for prostate cancer and the amino acid interactions are reported UV spectra were simulated using TD-DFT and is used to predict the light-harvesting efficiency and their ability to act as photo sensitizers in solar cells. [ABSTRACT FROM AUTHOR]

Herein, we report for the first time, the synthesis of silver nanoparticles-nitrogen doped graphene oxide-chitosan nanocomposite (SGC) from the aqueous leaf extract of Curcuma caesia plant and we explored bacterial toxicology behavior of SGC nanocomposite via agar disc diffusion method. Curcuma caesia is a medicinal herb utilized as a reducing agent for the reduction of silver-to-silver ions. Graphene oxide is a significant two-dimensional carbon nanomaterial, possessing excellent physical, chemical, and electrical properties that make them unique for various applications. The Ultrasonication process at room temperature was utilized for the synthesis of SGC nanocomposite. The addition of biopolymer; chitosan, and silver nanoparticles (AgNPs) to the matrix of nitrogen-doped graphene oxide (NGO) was confirmed via various spectroscopic techniques such as FTIR, FT-Raman, XPS, and so on. Finally, the results of the disc diffusion method showed SGC nanocomposite exhibit concentration-dependent inhibition toward bacterial growth. [ABSTRACT FROM AUTHOR]

Background: Mushrooms have always been considered an important source of food and biologically active compounds with several medicinal properties. In recent years, different methods were used to study the quality and chemical composition of mushrooms. Among these, Fourier transform infrared (FT-IR) and FT-Raman spectroscopy techniques have been successfully applied to identify different mushroom species. However, the structural biomolecule components existing in the mycelium or in the fruiting bodies may produce strong fluorescence emission that overlaps the Raman radiation, thus avoiding their analyses by Raman. SERS spectroscopy is a powerful technique which uses metal nanoparticles (NPs) to enhance the Raman signal of molecules adsorbed on the NPs surface. In addition, SERS is able to quench the macromolecule florescence. In this work, we have employed silver nanoparticles in order to get mushroom fingerprints based on SERS as quick procedure to analyze and identify different chemical compounds from the fruiting bodies of six edible and/or medicinal mushrooms: Lentinula edodes, Ganoderma lucidum, Pleurotus cornucopiae, Pleurotus ostreatus, Tuber aestivum and Tuber magnatum. Results: SERS analyses performed directly on fruiting body fragments produced characteristic spectra for each species. One group of mushrooms (L. edodes, G. lucidum, T. aestivum and T. magnatum) was dominated by the bands of nucleic acids; and the other one (P. cornucopiae and P. ostreatus), by the bands of pigments such as melanins; carotenoids; azafilones; polyketides; and flavonoids located in the cell wall. Additionally, bands corresponding to cell wall polysaccharides, particularly chitosan and 1,3-β D-glucan, were identified in the extracts of P. cornucopiae, P. ostreatus and L. edodes. No signal of cell wall polysaccharides was found in G. lucidum extract. Raman mapping of the analyzed samples was useful in tracking the spatial distribution of the marker bands. Moreover, the principal component analysis (PCA) carried out on the acquired SERS spectra, allows to discriminate the analyzed mushroom species. Conclusions: The SERS technique has the ability to generate a strong Raman signal from mushroom fruiting bodies using Ag-NPs deposited directly on intact, untreated mushroom tissues. Using this methodology, commonly applied laboratory time-consuming methods can be avoided or bypassed as well as analysis time can be reduced. [ABSTRACT FROM AUTHOR]

Changes observed in the structure of gluten network as a results of dough supplementation with polyphenols may depend on the number and type of functional groups at the aromatic ring, antioxidant activity and size of the polyphenol molecule. The present studies show effect of polyphenols differing in the molecular size (gallic, ellagic and tannic acids) on the structure of gluten network studied with FT- Raman spectroscopy. The model dough was supplemented with the polyphenols in the amount of 0.05%, 0.1% and 0.2%. Farinographic studies showed that only gallic and ellagic acids led to dough breakdown, whereas tannic acid (the biggest molecule) stabilized the gluten network. Spectroscopic results indicate formation of covalent or hydrogen bonds between protein SH groups and polyphenol OH groups. Moreover, it was observed a strong negative band in all spectra that can be assigned to α-helices. It suggests that structural changes can concern mainly gliadins. When it comes to aromatic amino acids, the pattern of tyrosine hydrogen bonding was not affected by the polyphenols, whereas microenvironment of tryptophan changed considerably to more hydrophobic. It may indicate folding of polypeptide chains and development of more compact and ordered gluten network. The results indicated that disulphide bridges can be broken during the dough mixing and phenolic molecules formed bonds with SH groups of cysteine. This confirms inclusion of the polyphenols into the gluten network. [ABSTRACT FROM AUTHOR]

• Spectroscopic and DFT studies have been carried out for the molecule DBE. • The nonlinear optical properties have been evaluated. • Molecular reactive sites were discovered using FUKUI and dual descriptors analyses. • Thermodynamic properties were studied. Diethyl 3,3′-(ethane-1,2-diylbis(azanediyl))(2Z,2′Z)-bis(but‑2-enoate) (DBE) molecule is characterized by infrared, Raman and UV–visible spectroscopic techniques. The structural parameters obtained using density functional theory (DFT) with B3LYP/6-311++G(d,p) level of theory closely match the experimental data. The molecule's characteristic functional groups were identified through vibrational spectra analysis. The IR and Raman spectra vibrational peaks were assigned based on Potential Energy Distribution (PED) analysis. Excitation wavelengths, oscillator strengths and excitation energies were determined through time dependent density functional theory (TD-DFT) calculations and compared to experimental data. Nonlinear optical (NLO) properties were calculated to predict the electric dipole moment and first-order hyperpolarizability of the molecule. The significant nonlinear optical properties values indicated that these materials possess excellent nonlinear optical properties, making them suitable for applications in telecommunication and signal processing. The Mulliken atomic charge, chemical activity analysis and Fukui functions were utilized to investigate the electron-poor, rich and reactive sites in conjunction with the optimized structures using the DFT method with B3LYP function and 6-311++G(d,p) basis set. Thermodynamic investigations have shown that key molecular parameters such as entropy, heat capacity and enthalpy increase as temperature rises. [Display omitted] [ABSTRACT FROM AUTHOR]

• The polymorphic phase (β-form) of the drug molecule, sulfanilamide, was successfully synthesized and the single crystal diffraction studies were carried out to confirm the crystalline phase. • Quantum chemical methods were adopted to optimize the molecule and structural bond geometries were compared between the methods. • Further, vibrational spectra were computed and experimental counterparts were recorded and compared. The shifting of bands due to the intermolecular interactions were also narrated. • HOMO-LUMO analysis was also attempted and the nature of the molecule was identified. • Mechanical and thermal analyses were carried out and suitability of the compound for pharmacological applications were discussed with antibacterial study. The widely known pharmaceutical drug compound, Sulfanilamide, crystallized in the β-form of its polymorphic phases by slow evaporation of the parent solution at room temperature. The single crystal X-ray diffraction study provided information about the cell parameters, confirming the β-phase of the compound. Optimization of the molecule by quantum chemical computations, viz., Hartree-Fock (HF) Theory and Density Functional Theory (DFT) using the B3LYP function with 6–311++ G (d,p) basis set for both in restricted methods were carried out. The Frontier Molecular Orbital studies gave the HOMO and LUMO values, and Mulliken charge analysis showed the possible charge delocalization and donor-acceptor sites. Vibrational bands of the functional groups present in the β-Sulfanilamide compound were identified and investigated using FT-IR and FT-Raman spectroscopy in the range of 4000–400 cm−1. The grown crystal was transparent in the entire UV region with a lower cut off wavelength of 241 nm as investigated by the UV–Vis-NIR analysis. Thermogravimetric and differential thermal analyses of the compound were carried out and the results were plotted as TGA/DTA graph. Microhardness tests were used to determine the mechanical parameters of this pharmaceutical compound. Sulfanilamide, a well-known antibacterial agent and used to treat a variety of bacterial infections, was tested using the zone inhibition method and the antibacterial activity was confirmed. [ABSTRACT FROM AUTHOR]

This study intended to evaluate the potential industrial applications of various Acacia species (Acacia melanoxylon, Acacia longifolia, Acacia cyclops, Acacia retinodes, Acacia pycnantha, Acacia mearnsii, and Acacia dealbata) by examining their chemical composition, antioxidant, and antimicrobial properties. Using high-resolution mass spectrometry, a comprehensive analysis successfully identified targeted compounds, including flavonoids (flavonols/flavones) and phenolic acids, such as 4-hydroxybenzoic acid, p-coumaric acid, and ellagic acid. Additionally, p-coumaric acid was specifically identified and quantified within the hydroxycinnamic aldehydes. This comprehensive characterization provides valuable insights into the chemical profiles of the studied species. Among the studied species, A. pycnantha exhibited a higher concentration of total phenolic compounds, including catechin, myricetin, quercetin, and coniferaldehyde. Furthermore, A. pycnantha displayed notable antibacterial activity against K. pneumoniae, E. coli, S. Typhimurium, and B. cereus. The identified compounds in Acacia pods and their shown antibacterial activities exhibit promising potential for future applications. Moreover, vibrational spectroscopy was a reliable method for distinguishing between species. These significant findings enhance our understanding of Acacia species and their potential for various industrial applications.

A series of 3‐allyl‐2,6‐diarylpiperidin‐4‐one derivatives were designed and synthesized as antimicrobial agents with good yields. The target compounds were characterized by Mass, NMR, FT‐IR and FT‐Raman spectral techniques. The optimization had been performed on the title compound using the B3LYP method with 6‐311++G(d,p) basis set. The optimized bond parameter of the title molecule was calculated by DFT method. To study the intramolecular charge transfer within the molecule, the Lewis (bonding) and Non‐Lewis (anti‐bonding) structural calculation was performed. The Non‐linear optical behaviour of the title compound was measured using first order hyperpolarizability calculation. Mulliken atomic charges and thermodynamic properties were also calculated and analyzed. In vitro antibacterial and antifungal screening for all the synthesized 3‐allyl 2,6‐diaryl piperidin‐4‐ones was evaluated for two Gram‐positive bacteria (Staphylococcus aurous, Enterococcus faecalis), three Gram‐negative bacteria Pseudomonas aeruginosa, Escherichia coliand K. pneumonia) and five fungi (Candida albicans, Aspergillus niger, Aspergillus flavus, Rhizopus sp and Mucor sp). All the compounds showed good antibacterial and antifungal activities. Molecular docking study is to demonstrate that piperidine derivatives bind to Ribonucleotide reductases (RNRs) enzymes and to evaluate whether these molecules can be used as potential drugs. [ABSTRACT FROM AUTHOR]

After first determining the optimized geometry of the 1H-benzimidazole-2-carboxylic acid monohydrate (1HBCM) molecule using the B3LYP/6-311+ + G (d, p) basis set, we investigated the spectroscopic properties, electronic properties and optical band gap of the molecule. We presented the fitted values of the vibrational frequencies of the molecule both as a table and as a spectrum and compared them with the experimental data. While the band gap energy (ΔE) values of the molecule were calculated using HOMO and LUMO energies, the optical band gap (Eg) values of the molecule were obtained from the Tauc equation. We have given the Eg values of the molecule calculated for direct and indirect transmission by comparing them with the experimental data. In the article, we have also calculated and presented the data of the 1HBCM molecule such as MEP, Mulliken, and DOS. [ABSTRACT FROM AUTHOR]

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-ethoxy-4-(pyridine-2yliminomethyl)-phenol (2E4P2P) were presented. The vibrational frequencies were calculated by structure optimization based on DFT/B3LYP with 6-311++G(d,p) basis set. The simulated vibrational spectra of the molecule had shown good agreement with the observed spectra. The stability and charge delocalization of the title molecule were studied by natural bond orbital (NBO) analysis. The energy gap of the molecule was calculated with highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The electronic transition was studied by UV-Vis analysis of the title molecule with same level of basis set. The non-linear optical (NLO) behavior, in terms of dipole moment, polarizability and first order hyperpolarizability, molecular electrostatic potential (MEP) and thermodynamic properties of the title compound were also calculated. Gauge independent atomic orbital (GIAO) method was used to calculate the 1H and 13C nuclear magnetic resonance (NMR) chemical shift values of 2E4P2P. Molecular docking studies were performed by Schrodinger software to establish the information about the interactions between the topoisomerase DNA gyrase enzymes and the novel compound. [ABSTRACT FROM AUTHOR]

In several of his artworks, for instance the Venezie cycle, Fontana employed metallic paints; previous investigations on such materials highlighted the use of different synthetic binders and of thick paint layers below the metal one, having different colours to change the visual perception of the metallic surface. In the present work, a monochrome silver "Concetto spaziale" by the Italo–Argentine artist belonging to a private collection recently gifted to the museum of the Church of San Fedele in Milano, Italy, was investigated to deepen the knowledge of this particular group of Fontana's paintings. The artwork was initially visually inspected in visible and ultraviolet (UV) light. Subsequently, a non-invasive spectroscopic investigation was performed by X-ray fluorescence (XRF), reflection Fourier-transform infrared (FTIR) and Raman spectroscopy. A minute fragment of silver-coloured paint was taken from the reverse of the painting, near the cut edge, and examined by scanning electron microscopy coupled with energy dispersive X-ray analysis (SEM-EDX) and micro-Fourier-transform Raman (FT-Raman) spectroscopy. The analytical data made it possible to identify the composition of the metallic paint layer and of the underlying dark one, both from the point of view of the pigments and of the binders used, also highlighting the potential of the non-invasive and micro-invasive methods adopted in the investigation. [ABSTRACT FROM AUTHOR]

The manufacture of mineral N fertilisers by the Haber–Bosch process is highly energy-consuming. The nutrient recovery technologies from wastes through low-cost processes will improve the sustainability of the agricultural systems. This work aimed to assess the suitability of the gas-permeable membrane (GPM) technology to recover N from an anaerobic digestate and test the agronomic behaviour of the ammonium sulphate solution (ASS) obtained. About 62% of the total ammonia nitrogen removed from digestate using GPM was recovered, producing an ASS with 14,889 ± 2324 mg N L−1, which was more than six-fold higher than in digestate. The ASS agronomic behaviour was evaluated by a pot experiment with triticale as a plant test for 34 days in a growth chamber. Compared with the triticale fertilised with the Hoagland solution (Hoag), the ASS provided significantly higher biomass production (+29% dry matter), N uptake (+22%), and higher N agronomic efficiency 3.80 compared with 1.81 mg DM mg−1N in Hoag, and a nitrogen fertiliser replacement value of 133%. These increases can be due to a biostimulant effect provided by the organic compounds of the ASS as assessed by the FT-Raman spectroscopy. The ASS can be considered a bio-based mineral N fertiliser with a biostimulant effect. [ABSTRACT FROM AUTHOR]

Tuberculosis (TB) is a potentially fatal infectious illness affecting mostly the lungs. Tuberculosis bacteria are communicated from person to person via minute droplets discharged into the air by coughs and sneezes. Hence, it is very necessary to develop potential drug against Tuberculosis. The main objective of the work is to study the anti-Tuberculosis activity of Echinatin. Utilizing the Density Functional Theory (DFT) method, the Echinatin (ECN) molecule was optimized to its minimum energy level. The geometrical values in gas phase have been compared with the active site values; the active site values are slightly different from the gas phase values because the ECN molecule enters into the active site of the molecule, fits very well and gets twisted. The vibrational (FT-IR and FT-Raman) and electronic properties (UV–Vis) were computed for ECN and the findings were found to be quite close to experimental data. The MEP map clearly shows the possible interaction of ECN in the active site. The global reactivity descriptors, local reactivity descriptors, and natural bond orbital studies were used to analyze the reactivity, site selectivity, and stability of the ECN molecule. The ECN molecule obeys Lipinski's rule of five, and the bioactivity score of ECN is predicted. The molecular docking study reveals the best fit orientation of the ECN molecule. In the docking analysis, the molecule ECN is docked with three anti-tuberculosis proteins, such as DNA gyrase receptor, DprE1 enzyme and PknB. [ABSTRACT FROM AUTHOR]

• Computed and experimental spectroscopic (Raman, FTIR, UV, and NMR) characterization has been carried out on 4-Methyl-N-pyridin-2-yl-benzenesulfonamideyde • ELF-LOL, RDG, confirmed chemical reactivity and the kinetic stability of the compound. • NBO study helped in examining the stabilization energy. • Drug likeliness, ADMET, Ramachandra plot and Molecular docking analysis ascertained the bioactivity of the molecule In this section, the spectroscopic characteristics of 2-amino-toysl-pyridine (2ATP) are fully examined, using both experimental and computational investigations guided by density functional theory (DFT). It will facilitate our computational research using the B3LYP approach to use the basis set 6–311++G(d,p). Comprehensive assignments of vibrational modes were obtained from the vibrational spectra, which comprised FT-Raman and FT-IR spectroscopy and were recorded in the region of 3500–400 cm−1 and 4000–500 cm-1, respectively, using the Vibrational Energy Distribution Analysis (VEDA) approach. The net atomic charges inside the molecule were ascertained by using Mulliken population analysis, natural atomic charges, and electrostatic potentials (CHELPG). The structural conformations of 2ATP were determined using NMR spectroscopy in a CDCl 3 solvent. The donor-acceptor interactions of the 2ATP molecule at the 6–311++G(d,p) level were studied by means of a Natural Bond Orbital (NBO) study. Studies of the ultraviolet (UV) spectrum in ethanol were used to assess the effects of the solvent. An assessment was made of the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) in order to understand charge transfer processes that suggest the molecule may have biological activity. Molecular electrostatic potential (MEP) surfaces were used to predict the nucleophilic and electrophilic sites in molecules. The non-covalent interactions were evaluated using the reduced density gradient (RDG) approach. The Multiwfn software was used to analyze the topological properties of the 2ATP, including the Localized Orbital Locator (LOL) and Electron Localization Function (ELF). Further attention was drawn to the compound's exceptional pharmacological potential when its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics were evaluated. Not to add, molecular docking experiments were carried out to evaluate the feasibility of 2ATP as a bioactive material with possible uses in the pharmaceutical business. [ABSTRACT FROM AUTHOR]

• Electronic Structure and spectral analysis of 26DH4MQ Molecule. • Natural Bond Orbital analysis and molecular electrostatic potential (MEP) plot of 26DH4MQ • Topological analysis, molecular docking/dynamics and biological assessments of 26DH4MQ. • Promising Nonlinear optical material. • Potential candidate for insulin inhibitor. The present work is a comprehensive investigation of the spectral, electronic structure, bonding, and reactivity of the 2,6-dihydroxy-4-methylquinoline (26DH4MQ) molecule through a wide range of experimental and quantum chemical spectroscopic calculations techniques, along with its applications as nonlinear optical materials and biological assessments. The study utilized density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with the B3LYP method and the 6-311G++(d,p) basis set to analyze the structural and molecular properties of 26DH4MQ. The findings from UV–Vis, FT-IR, and FT-NMR spectroscopy show a strong agreement between the experimentally obtained vibrational frequencies and chemical shifts and those predicted by computational methods. Local reactivity descriptors, such as the dual descriptor, Fukui functions, and the molecular electrostatic potential (MEP) map, were used to identify the reactive regions of the molecule. Additionally, natural bond orbital (NBO) analysis provided insights into the charge transfer characteristics of 26DH4MQ, which helps to stabilize the molecular system. The study also revealed notable nonlinear optical (NLO) properties, with polarizability (18.52 × 10–24e.s.u.) and first-order hyperpolarizability (2.26 × 10–30e.s.u.) values that surpass those of standard organic compounds, suggesting significant potential for optoelectronic applications. The biological evaluation of 26DH4MQ assessed its drug-likeness, toxicity, enzyme inhibition, and ADME (Absorption, Distribution, Metabolism, and Excretion) parameters, highlighting its pharmaceutical potential. Furthermore, molecular docking and dynamics studies illustrated the compound's interaction with proteins, indicating its potential role as an insulin inhibitor. [Display omitted] [ABSTRACT FROM AUTHOR]

• In this study, the structural analysis (bond length, bond angle), spectroscopic (FT Raman), and anti-cholesterol activity of EFHMBH is carried out. • The geometrical optimization and the theoretical vibrational analysis are performed at B3LYP/6–31 ++ G (d,p) computational level under density functional theory (DFT) and correlated with experimental data. • The MEP and HOMO-LUMO analyses are carried out to study the reactivity of the EFHMBH. • To analysis, the physiochemical and pharmacokinetic features of EFHMBH are analyzed using the preADME online server. The synthesis, characterization, and theoretical studies of the E)-4-fluoro-N'-(4‑hydroxy-3-methoxybenzylidene)benzohydrazide (EFHMBH), have been reported in this study. The Single Crystal XRD, FT-IR, FT-Raman, and UV–Vis techniques were carried out to study the structural, and optical properties of the grown crystals. The molecular structure has been characterized by room-temperature single-crystal X-ray diffraction study which reveals that it has an angular shape with intramolecular and intermolecular hydrogen bonding. Crystal data for the title compound, C 15 H 14 FN 2 O 4 (M = 305.28 g mol-1): monoclinic, space group P2 1 /n, a = 8.0205 (6)Å, b = 17.0685 (13)Å, c = 10.9378 (9)Å, ß = 105.277 (3)°, V = 1452.9 (2) Å3, Z = 4, Dcalc = 1.396 Mg/m3, 21,326 reflections measured,4245 unique (Rint = 0.048) which were used in all calculations. The Hirshfeld surface analysis of the title compound shows that O...H/H...O(21.6 %), H...C/C...H(15.8 %), F...H/H...F(8.3 %), C...C(7.3 %) respectively, which exposed that the main intermolecular interactions. The geometrical optimization and the theoretical vibrational analysis are performed at B3LYP/6–31 ++ G (d,p) computational level under density functional theory (DFT) and correlated with experimental data. The HOMO-LUMO energy gap in the title compound is 4.0113 eV. The molecular electrostatic potential of the investigated compound has also been studied. The molecular docking analysis is performed against human HMG-CoA reductase-related target proteins, which shows better inhibitory activity of EFHMBH against the 1DQA receptor with the binding energy of -4.31 kcal/mol. Furthermore, to analysis, the physiochemical and pharmacokinetic features of EFHMBH are analyzed using the preADME online server. [Display omitted] [ABSTRACT FROM AUTHOR]

• Experimental and theoretical spectroscopic investigations have been made on drug potential towards neuronal firing. • Physico-chemical, structural and biological properties were interpreted using FT-Raman, FT-IR, NMR and UV–Visible spectral data. • The drug likeness score and bioavailability of guanfacine was calculated and it was found to be observed within the limit. • The vibrational characteristics were evaluated and the chemical-patrician energy of bonds were identified. Guanfacine is an alpha-A2 adrenergic receptor agonist used for the treatment of attention deficit hyperactivity disorder. Guanfacine also known as (N -(diaminomethylidene)-2-(2,6-dichlorophenyl) acetamide) and in this work it was investigated by interpreting physico-chemical, structural and biological properties using FT-Raman, FT-IR, NMR and UV–Visible spectral datum along with computational results. The optimized geometry of the molecular structure was sketched and deviation of parametric values has been interpreted. The vibrational analysis along with vibrational assignments was carried out to understand the impact of nitro, methylidine, chloro effects on acetamide base molecule to change in drug mechanism. The molecular charge population delocalization on par with substituent was analyzed and purpose of electron cloud accumulation on different entities was justified. The drug likeness score was calculated and bioavailability was tested. The enzymatic target investigation was made on theoretical results of HyperChem. The vibrational characteristics of the compound were evaluated and the chemical-patrician energy of bonds and their influences on drug property change were tested. Chemical reaction path mechanism was mapped to find the root cause of chemical kinetics to enable antimicrobial activity on the heart of Guanfacine molecule. The doubly degenerate interaction orbitals were viewed and the transitions assigned to facilitate the drug activity were studied. The toxicity profile was evaluated by opting enantiomer and validated by simulating VCD spectrograph. The Guanfacine docked into the active site of 5R7Y and 6MOJ indicates conceal antiviral activity, consistent with results from the PASS database. Using the autodock program, docking molecules (ligand-proteins) were simulated. [Display omitted] [ABSTRACT FROM AUTHOR]

• Ex-Mal cocrystal formed by solution crystallization and confirmed by XRD and DSC. • Vibrational investigations highlighted the outcome of interacting groups. • O H (Mal) and C = O (Ex) groups formed intermolecular hydrogen bonding in cocrystal. • RDG analysis reveals the non-covalent bond interactions. • Reactivity descriptors, MEP, and drug-likeness endorse the pharmaceutical activity. The present study aimed to investigate the Exemestane - maleic acid (Ex-Mal) cocrystal using Fourier-transform Raman (FT-Raman), Fourier-transform Infrared (FT-IR), Powder X-ray Diffraction (PXRD) and Differential Scanning Calorimeter (DSC) experimental techniques and quantum chemical calculations. Exemestane (Ex) is an irreversible aromatase inhibitor, clinically used for the treatment of postmenopausal women having primary or advanced breast cancer. Maleic acid (Mal), a dicarboxylic acid is found in many vegetables and fruits and is used as a food additive and sweetener. Solution crystallization of Ex and Mal was done in the generation of Ex-Mal cocrystal (1:1). PXRD and DSC analysis confirmed the successful generation of Ex-Mal Cocrystal. Intermolecular hydrogen bonding (O4-H12···O13 & C8-O3···H36) also suggested the formation of a multi-component system, Ex-Mal cocrystal (1:1), as the respective modes shifted in the vibrational (Raman & IR) spectra of cocrystal than the Ex. Further, the quantum theory of atoms in molecules (QTAIM) has been done to analyze the strength and nature of inter-/intra molecular hydrogen bonding. Natural bond orbital (NBO) analysis was performed to check the stabilization energy of the system. The frontier molecular orbital (FMO) analysis predicted that Ex-Mal cocrystal is more reactive and less stable than Ex. Molecular electrostatic potential (MEP) surface showed that electrophilic (C16-H36)/(O4-H12), and nucleophilic (C8=O3) / (C17=O13) reactive groups in Ex/Mal and Mal/Ex, respectively, neutralized after the formation of Ex-Mal cocrystal, confirming the presence of hydrogen bonding interactions (C16-H36∙∙∙O3=C8) and (C17=O13∙∙∙H12-O4). Molar Refractivity (MR) was calculated to check the drug-likeness behaviours of Ex-mal cocrystal. This study provided a comparison of experimental and theoretical results to understand the hydrogen bonding interactions and structural activity of the system. [Display omitted] [ABSTRACT FROM AUTHOR]

Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC50 value of 35.62 and 63.50 μM respectively. When experimental data are compared to the predicted geometrical parameters and vibrational assignments (FT-IR and FT-Raman), the findings indicated a strong correlation. The absorption bands of π→π∗ transitions are revealed through UV-Vis electronic properties; this confirms that the IRPG molecule shows strong bands. Through NBO and HOMO-LUMO analysis, the kinetic stability and chemical reactivity of the IRPG molecule were investigated. By using an MEP map, the IRPG's electrophilic and nucleophilic site selectivity was assessed. In a molecular docking investigation, the IRPG molecule shows a stronger inhibition constant and binding affinity for the H1N1 and H3N2 influenza virus. The IRPG molecule thus reveals good biological actions in nature and can be used as a potential therapeutic drug candidate for H1N1 and H3N2 virus A influenza.

• A liquid compound of methyl ibuprofen ester was synthesized and characterized. • A full structural, vibrational, and electronic analysis was carried out. • Complete vibrational assignment was presented. • QTAIM topological proprieties were obtained. • Chemical parameters were obtained. In this work, the methyl ibuprofen ester, named methyl-2-(4-isobutylphenyl)propanoate (C 14 H 20 O 2 , hereinafter MET-IBU).was synthesized and characterized by 1D- and 2D-NMR, ATR-FTIR, FT-Raman, and UV–Vis spectroscopy, while their structural, QTAIM topological and spectroscopic properties were investigated using DFT calculations. Through the analysis of the topological properties of the electron density computed at bonding critical points (BCP's) for MET-IBU molecule were determined the electron density, the Laplacian of electron density, the eigenvalues of Hessian matrix, the ellipticity of electron density, the potential energy density, the kinetic energy density in the Lagrangian and Hamiltonian forms, the total energy density, the Lagrangian density, and the electron delocalization index. Density Functional Theory (DFT) calculations were also used to determine the vibrational normal modes, the frontier molecular orbitals (FMOs), the dipole moment, and the molecular electrostatic potential (MEP) of MET-IBU. Theoretical UV absorption spectrum was also evaluated from time-dependent density functional theory (TD-DFT) providing the electronic transitions, which are expected for this compound. The molecular descriptors of the properties of absorption, distribution, metabolism and excretion, and toxicity (ADMET) were obtained. Empirical models for estimating ADME attributes showed that the MET-IBU has a distribution volume that allows permeability and activity in the Central Nervous System - CNS, with structural contributions from the side chain of isobutyl and methoxy that favor liver metabolism and excretion with a low toxic response. Furthermore, the MET-IBU does not have ionizable centers compared to its analog Ibuprofen constituting a more lipophilic chemical product. [ABSTRACT FROM AUTHOR]