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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.

The absorption studies on serotonin (STO) and platinum metal clusters were investigated. The STO-Pt3 (gas phase) cluster has the maximum adsorption energy, whereas the water medium has the lowest. The gas phase STO-Pt3 absorption energy is -19.18 kcal/mol, while the water solvent is -11.03. The electrophilicity index of all metal-drug systems is greater, indicating that metal clusters make the serotonin more electrophilic. The cluster's conductivity representation as energy gaps pointed, suggesting it could be a sensor. A more stable gas phase medium has more negative solvation energies than other media types. The metal clusters and molecules interacted substantially in non-covalent interaction studies. Electron localized function (ELF) and localized orbital locator (LOL) experiments proved electron delocalization energies and reduced density gradient (RDG) confirmed non-covalent interactions. Molecular electrostatic potential shows the electrophilic and nucleophilic attractions of STO with Pt3 metal clusters. Frontier molecular orbital (FMO) studies show very low energy gap values.

The complex di(p-methylbenzyl) (dibromo)(4,7-diphenyl-1,10-phenanthroline) tin (IV) complex (B1) was synthesized and characterized. For the theoretical investigation, we used DFT. With the help of the Multiwfn software package, topological analysis and RDG were calculated. A very low energy gap (2.3 eV) was observed in the HOMO-LUMO analysis. Nucleophilic and electrophilic attacking sites are confirmed using the MEP study. In a single crystal, analysis confirmed the octahedral shape and monoclinic space group. The intramolecular hydrogen was formed through the C—H—Br. The tin atom is in a uniform octahedral shape, which can be seen in the XRD of the complex B1. The Vero and Hela cell lines are used for anticancer and cytotoxic activities. Our synthesized complex shows better activity against Vero and Hela cell lines when compared to cisplatin.

The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard.

Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982. After getting conformational analysis results, we choose the highest energy value structure, that structure is only used for further DFT calculations. The B3LYP/cc-pVDZ basis set was used to optimize the best results for the 3-(1-(3-(5-((1-methyl piperidin-4-yl) methoxy)pyrimidin-2-yl) benzyl)-6-oxo-1,6 -dihydropyridazin -3-yl)benzonitrile (CD). The NBO analysis confirms the highest stabilization energy 39.53 kcal/mol, from bonding LP (1) - N22 to anti-bonding π*(N21 - C24). The ELF, LOL, ALIE, and RDG, analysis was done by using Multiwfn software and confirmed the localization and delocalization of electrons. The thermodynamic properties and electron density were calculated with the help of Gaussian-16w software. Analyses of NLO parameters, MEP, UV-vis, and HOMO-LUMO were performed using five different solvents (chloroform, water, acetonitrile, ethanol, and DMSO). The docking study was done using Autodock software, and we identify the protein-ligand interaction, the best binding score is -5.69 kcal/mol.

The compound was synthesized and characterized with Infrared, UV, and NMR studies. The present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT was used to define the molecular structure and geometry of the compound. The synthesized compound shows a good fluorescence spectrum, the observed fluorescence spectrum peak is 419 nm. To identify the primary binding sites and weak interactions, the Multiwfn-3.8 was subjected to a topological analysis, including electron localized function, localized orbital locator, average localized ionization energy, and reduced density gradient. The UV–Visible spectrum was theoretically analyzed using the TD-SCF method. The WB97XD/aug-cc-pVTZ was used to measure the HOMO-LUMO, molecular electrostatic potential, natural population analysis, Mulliken population analysis, and nonlinear optical. The synthesized compound HOMO-LUMO energy gap is 2.71 eV. To determine whether the PFOT molecule has the potential to become a drug, a pharmacological investigation is performed using a Swiss-ADME. The docking study done against the 2QFA protein is performed using the Auto-dock. In molecular docking observed lowest binding energy is −4.45 kcal/mol.

The Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzene sulfonamide (DIDA) compound was synthesis with condensation of 3,5-diiodosalicylaldehyde and sulfadiazine. The compound characterized with FTIR, X-ray crystallography and electronic spectra. The titled compound associated with experimental and theoretical method, DFT used for the theoretical method. The IR was calculated from DFT mode with B3LYP/GENSEP basic set. The electronic spectra computed from TD-DFT method with CAM-B3LYP functional, with IEFPCM solvation model and DMSO used as the solvent. Wave function based properties like localized orbital locator, electron localization function and non-covalent interactions have been studied extensively. The ADMET properties of the compound DIDA indicated that the compound has excellent drug likeness properties and PASS studies showed that it has anti-infective properties, which is confirmed by a docking score of -7.4 kcal/mol.

The novel Schiff's base (CS6) was synthesized and confirmed by various studies. The B3LYP/cc-pVDZ basis set was used for theoretical study and the results indicated that both the theoretical and experimental studies correlated well. The interaction energy of CS6-water complex calculated by using the local energy decomposition analysis was found to be -7.28 kcal/mol. The TD-TFT method was used for the calculation of electronic absorption spectrum. This study confirmed that the observed wavelength and the simulated wavelength in the electronic spectra were almost similar. The electrophilic and nucleophilic attacking sites of the titled compound were identified by using FMO and MEP studies. The highest stabilization energy (30.19 kcal/mol) formed by LP (2) O24 to anti-bonding σ*(C18-C19) was confirmed by the NBO study. The localized and delocalized electrons were confirmed by ELF and LOL studies. The hydrogen bond interaction as well as the physical and chemical properties of CS6 indicated that it showed a moderate similarity to the drugs. The docking study confirmed that the dehydro-L-gulonate decarboxylase inhibitor (1Q6O) could interact with CS6 compound with the binding energy of -5.26 kcal/mol.Communicated by Ramaswamy H. Sarma.

The N, N'-(1,2-phenylene) bis (1- (4- chlorophenyl) methanimine) (CS4) was synthesized and characterized by infrared (IR), absorption (UV-vis) and NMR ( 1 H and 13 C) spectral analyses. The structural parameters, vibrational frequencies, potential energy and the distribution analysis (PED) were calculated by using DFT with the basis set of B3LYP/cc-pVDZ and these spectral values were compared to the experimental values. HOMO and LUMO studied were performed in order to understand the stability and biological activity of the compound. The most reactive sites on the compound were investigated by utilizing MEP energy surface and Fukui function descriptor with the natural population analysis (NPA) of the charges. The study of the natural bond orbitals (NBO) reveals the delocalization of the intramolecular interaction of the charges in the compound. Additionally, topological investigations (ELF, LOL), determination of thermodynamic parameters and noncovalent interaction (NCI) study by using topology (RDG) analysis were also carried out. Finally, the molecular docking and molecular dynamics simulations was carried out by examining against glycosylphosphatidylinositol phospholipase D inhibitor receptor for distinct protein targets (3MZG).Communicated by Ramaswamy H. Sarma.

The utilization of the density functional theory (DFT) methodology has developed as a highly efficient method for investigating molecular structure and vibrational spectra, and it is increasingly being employed in various applications relating to biological systems. This study focuses on conducting investigations, both experimental and computed, to analyze the molecular structure, electronic properties and features of (E)-4-(((9H-purin-6-yl)imino)methyl)-2-methoxyphenol (ANVA). The expression ANVA should be rewritten as follows: the compound is a derivative of adenine (primary amine), specifically a vanillin (aldehyde). The present study reports the synthesis, characterization, DFT, docking and antimicrobial activity of ANVA. The optimization of the molecular structure was conducted, and the determination of its structural features was performed using DFT with the B3LYP/cc-pVDZ method. The vibrational assignments were determined in detail by analyzing the potential energy distribution. A strong correlation was observed between the spectra that were observed and the spectra that were calculated. The calculation of intramolecular charge transfer was performed using natural bond orbital analysis. In addition, several computational methods were employed, including highest occupied molecular orbital-least unoccupied molecular orbital analysis, molecular electrostatic potential calculations, non-linear optical, reduced density gradient, localization orbital locator and electron localization function analysis. This paper examines the present use of adenine derivatives in combatting bacterial and fungal infections, as well as the inclusion of spectral and quantum chemical calculations in the discussion.Communicated by Ramaswamy H. Sarma.

The Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzene sulfonamide (DIDA) compound was synthesis with condensation of 3,5-diiodosalicylaldehyde and sulfadiazine. The compound characterized with FTIR, X-ray crystallography and electronic spectra. The titled compound associated with experimental and theoretical method, DFT used for the theoretical method. The IR was calculated from DFT mode with B3LYP/GENSEP basic set. The electronic spectra computed from TD-DFT method with CAM-B3LYP functional, with IEFPCM solvation model and DMSO used as the solvent. Wave function based properties like localized orbital locator, electron localization function and non-covalent interactions have been studied extensively. The ADMET properties of the compound DIDA indicated that the compound has excellent drug likeness properties and PASS studies showed that it has anti-infective properties, which is confirmed by a docking score of -7.4 kcal/mol., Competing Interests: The authors declare no conflict of interest., (© 2021 The Author(s).)

A collective report on the extraction and isolation of β-glucan from grain sources, namely, oat, barley, and wheat is presented. An analysis on the effect of medium, pH, and temperature on the purity and yield of the β-glucan derived under acidic/alkaline/aqueous/enzymatic conditions is also made. Water extraction and alkali extraction processes are preferred as the yield and recovery of extracted β-glucan were good. Cost-effective development of the process for deriving high molecular weight β-glucan is the current requirement for its wide applications in food and pharmaceutical industries., (© 2017 Institute of Food Technologists®.)