Synthesis,computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide

The (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide (TH2DA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on TH2DA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the TH2DA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking studies.     

Synthesis,characterization, computational,excited state properties,wave function,and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide

The compound (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzene sulfonamide (SATH) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on SATH. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out DFT/B3LYP/cc-pVDZ basis set in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the PFPT molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 6ZZB protein.     

Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis,characterization, wavefunction and docking studies

The (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide (ACEDA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on ACEDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out using DFT/B3LYP/cc-pVDZ basis set. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the ACEDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking.     

Synthesis,computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide

The compound (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzene sulfonamide (5NVTH) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. The compound theoretical study was done by using DFT. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NBO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the 5NVTH molecule. Auto-dock suite is used for molecular docking study and discovery studio is used for analyzing the docking results. Antimicrobial activity studies indicate the compound Klebsiella pneumonia and Candida albicans have good antibacterial and antifungal activity compared to positive control and other microorganisms.     

Synthesis,Computational, Electronic spectra,and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide

The 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (BENDA) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on BENDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the BENDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 5UVC protein.     

Synthesis,spectral and quantum mechanical studies and molecular docking studies of Schiff base (E)2-hydroxy-5-(((4-(N-pyrimidin-2-yl)sulfamoyl)phenyl)imino)methyl benzoic acid from 5-formyl salicylic acid and sulfadiazine

A new Schiff base (E)2-hydroxy-5-(((4-(N-pyrimidin-2-yl)sulfamoyl)phenyl)imino)methyl benzoic acid (5FSADA) compound was synthesized by condensation of 5-formyl salicylic acid and sulfadiazine, and the product formed was characterized using FTIR and UV–Visible spectroscopy. The geometry was optimized using DFT. The FTIR were computed from DFT and is compared with experimental spectra, followed by detailed vibrational assignment, which shows that the experimental and simulated data is in close agreement. The UV–Vis spectrum calculated using TD-DFT, IEFPCM solvation model with DMSO as solvent. Wave function based properties like localized orbital locator, electron localization function and non-covalent interactions has been studied extensively. The physical properties (ADMET) of the compound 5FSADA indicated that the compound has excellent drug likeness and PASS studies showed that it has anti-infective properties, which is confirmed by a docking score of −9.0 ​kcal/mol.     

Synthesis,characterization, computational,excited state properties,wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine

The compound (E)-1-(perfluorophenyl)-N-(p-tolyl)methanimine (PFPT) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on PFPT. The compound molecular structure and geometry were defined using DFT. Topological studies, like electron localized function, localized orbital locator, average localized ionization energy, and reduced density gradient studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model used to study the calculated UV–Visible spectrum, we used two different solvents. The HOMO-LUMO, MEP, and NLO properties were carried out by DFT/B3LYP/cc-pVDZ in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the PFPT molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 2QFA protein.     

Synthesis,photophysical, electrochemical and single-crystal x-ray diffraction study of (Z)-2-phenyl-3-(5-(4-(thiophen-2-yl)benzo[c][1,2,5]thiadiazol-7-yl)thiophen-2-yl)acrylonitrile

The optical characteristics, redox properties, thermogravimetric stability and single-crystal X-ray diffraction study of (Z)-2-phenyl-3-(5-(4-(thiophen-2-yl)benzo[c][1,2,5]thiadiazol-7-yl)thiophen-2-yl)acrylonitrile are examined using ultraviolet–visible spectrophotometry, cyclic voltammetry, thermal gravimetric analysis–diffraction scanning calorimetry analysis, single-crystal X-ray diffraction and density functional theory calculations. Evidently, the crystal structure of compound 6 is sustained by a number of weak nonconventional intermolecular forces of attraction such as C-H … N, C-H … π donor–acceptor interactions.     

Synthesis,structural, DFT,quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide

Schiff base (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzene sulfonamide (5M2FNI) compound was synthesized with coordination of 5-methyl-2-furaldehyde and sulfanilamide. After synthesis, the compound was studied with characterization studies like Infrared, UV–Visible, and FT-Raman. 5M2FNI compound compared with theoretical study consuming DFT with support of Gaussian 09 software package. The Infrared and FT-Raman were subtracted after DFT way and B3LYP/6311++G(d,p) and B3LYP/cc-PVDZ basis set. The electronic spectrum was designed from a TD-DFT system with B3LYP/6311++G(d,p) and B3LYP/cc-PVDZ basis set levels, with IEFPCM solvation model and the solvent is DMSO for both basis sets. The physical properties (ADMET) show an excellent bioactivity score which is 0.55 were calculated from the Swiss ADME online tool. The MD lessons were planned since Auto-dock software and patchdock online server it shows highest binding affinity score is ?7.51 kcal/mol and ?9.76 kcal/mol interacted with 4Z3D protein. Discovery Studio is used for protein preparation. Wave function like ELF, LOL, ALIE, and RDG shows excellent results is calculated from Multiwfn software.     

Experimental,DFT and Theoretical Corrosion Study for 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-yl)thio)methyl)-7,8-dimethyl-2H-chromen-2-one

In this work, 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-yl)thio)methyl)-7,8-dimethyl-2H-chromen-2-one was synthesized by acetone-mediated condensation of 4-ethyle-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol and 4-(chloromethyl)-7,8-dimethyl-2H-chromen-2-one. The molecule results (3) were experimentally characterized using FT-IR, ¹H-, and ¹³C NMR spectroscopy. Density Functional Theory (B3LYP/cc-pVDZ) was used to investigate the ideal molecule structure, vibrational frequencies, and ¹H with ¹³C NMR (theoretically) chemical shifts. Theoretical and experimental spectroscopy results were compared and agreed with each other, which indicated the validity of the used developed molecular structure. The Dipole moment, hardness, softnes, electronegativity, electrophilicity index, nucleophilicity index, and chemical potential as electronic structural parameters linked to corrosion inhibition efficacy were investigated for the prepared compound. Furthermore, the fraction of transferred electrons was calculated to determine the interaction between the iron surface and organic molecules. The results indicated a favorable relationship between organic-based corrosion inhibitors and quantum chemical parameters processes. The corrosion inhibitors' behavior can be predicted without the need for experimental investigation.     

An X-ray and DFT Computational Study on 1-（Naphthalene-2-yl）-2-（1H-pyrazol-1-yl） ethanone O-butyl Oxime

The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.     

1-(Fluoren-2-yl)-2-(2-azafluoren-3-yl)ethene and 1-(fluoren-2-yl)-2-(2H,2-methylindeno[2,3-c]pyridine)ethene

Condensation of 3-methyl-2-azafluorene with 2-formylfluorene results in the formation of a compound containing a polyconjugated system and two acidic CH centers, namely, 1-(fluoren-2-yl)-2-(2-azafluoren-3-yl)ethene. The conversions of this compound upon treatment with alkali have been studied by electronic absorption spectroscopy. The methyl iodide derivative of this base was used as an intermediate in the preparation of a pseudo-azulene, 1-(fluoren-2-yl)-2-(2H, 2-methylindeno[2,3-c]pyridine)ethene.Translated from Khimiya Geterotsiklicheskikh Soedinenii No. 5, pp. 657–659, May, 1987.     

Preparation and root growth-inhibitory activity of N-substituted 2-(2-chloroacetamido)-3-(furan-2-yl)propanamides

A series of N-substituted 2-(2-chloroacetamido)-3-(furan-2-yl)propanamides (16--18) was prepared through the reaction of chloroacetyl chloride with N-substituted 2-amino-3-(furan-2-yl)propanamides (15), which were obtained via condensation of 2-(tert-butoxycarbonylamido)-3-(furan-2-yl)propanoic acid (Boc-furylalanine) (8) with amines (9, 11, 13), followed by hydrolysis of the resultant N-substituted Boc-furylalanine acid amides (10, 12, 14) in the presence of HCl/dioxane. The biological activity of the prepared 16, 17 and 18 as root growth inhibitors was examined by germination assay using rape seed. At the concentration of 5.0 x10 (-5) M, the most active compound, 2-(2-chloroacetamido)-N-(2,6-diethylphenyl)-3-(furan-2-yl)propanamide (16 n), showed potent root growth-inhibitory activity of 76% towards rape seedlings.     

Synthesis, Crystal Structure and Bioactivities of 1-（4-Chlorophenyl）-3- [ 5-（pyrid-4-yl）- 1,3,4-thiadiazol-2-yl] urea

The title compound 1-(4-chlorophenyl)-3-[5-(pyrid-4-yl)-1,3,4-thiadiazol-2-yl]urea (C14H10ClN5OS, Mr = 331.79) has been synthesized by the reaction of 2-amino-5-(pyrid-4-yl)- 1,3,4-thiadiazole with 4-chlorobenzoyl azide, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic system, space group P with a = 5.8550(8), b = 7.5668(10), c = 16.416(2) , α = 78.364(2), β = 81.204(2), γ = 84.749(2)°, V = 702.58(16) 3, Z = 2, Dc = 1.568 g/cm3, μ = 0.429 mm-1, F(000) = 340, the final R = 0.0442 and wR = 0.1092 for 2001 observed reflections (I > 2σ(I)). X-ray diffraction analysis reveals that the title molecule is nearly planar. In the crystal structure, the molecules are linked by strong intermolecular N-H…N hydrogen bonds together with weak nonclassical intermolecular (C-H…Y, Y = N, O and Cl) hydrogen bonds and stacked through π-π interactions. The preliminary bioassay shows that the title compound exhibits good fungicidal activities against Rhizoctonia solani, Botrytis cinerea and Dothiorella gregaria.     

Synthesis,structural, spectral,computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide from 5-bromosalicylaldehyde and sulfadiazine

The newly synthesized, characterized, and theoretically investigated Schiff base compound (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide (5BRSDA). Sulfadiazine and 5-bromosalicylaldehyde Schiff-base were the building blocks for the new compound. We were surprised by the variety in the structure of the results. By employing density functional theory (DFT), researchers were able to analyze the new compound molecular properties, geometric optimization, vibrational, frontier molecular orbitals, and energy evaluation. In addition, disc well diffusion was used to test the compounds antibacterial and antifungal properties. As compared to free ligands, the compound had a more potent pathogenic effect on the tested microbes, according to the findings. An in-depth molecular docking study on 1NTA provided new information about the inhibitory effects it has on pathogenic microbes. When compared to a literature survey, comparative analysis revealed that the titled compound had higher antibacterial and antifungal activity.     

5-[2-(8-羟基喹啉-2-基)乙烯基]-2-甲基-8-羟基喹啉的合成、抗氧化活性及促进鼠骨髓间质干细胞增殖的研究

设计合成了5-[2-(8-羟基喹啉-2-基)乙烯基]-2-甲基-8-羟基喹啉(5), 用IR, UV, ¹H NMR, MS和元素分析确认其结构. 利用DPPH•法和噻唑蓝比色法(MTT法)分别测定了目标产物的抗氧化活性及调控鼠骨髓间质干细胞(MSCs)增殖的作用. 结果表明, 目标产物有较强的抗氧化活性, 在低浓度时对鼠骨髓间质干细胞有促进作用.