N, N-Bis (2,4-dihydroxy benzaldehyde) benzidine: Synthesis, characterization, DFT, and theoretical corrosion study

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1300, P. 137279 - 137279

Published: Dec. 8, 2023

Language: Английский

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N'-isonicotinoylpicolinohydrazonamide: Synthesis, crystal structure, DFT and ADMET studies, and in silico inhibition properties toward a series of COVID-19 proteins

Polyhedron, Journal Year: 2023, Volume and Issue: 235, P. 116362 - 116362

Published: March 1, 2023

Language: Английский

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Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114803 - 114803

Published: Aug. 8, 2024

Language: Английский

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Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins

Comptes Rendus Chimie, Journal Year: 2024, Volume and Issue: 27(G1), P. 153 - 166

Published: June 24, 2024

Computational studies of 2-amino-4,6-bis(2-pyridyl)-1,3,5-triazine (NH2Py2T), which is interest both as a ligand for coordination chemistry and precursor further functionalization due to the presence NH2 functionality, are reported. Three isomeric structures were considered. Descriptors potential corrosion inhibition properties series metals used in implants examined by DFT calculations. ADMET estimated using set online tools. Potential toward number SARS-CoV-2 proteins investigated molecular docking, showed best binding score with Nsp3-MES. Stability complexes NH2Py2T considered was also studied dynamics simulations, that complex Mpro most stable, while PLpro unstable. Supplementary Materials: material this article supplied separate file: crchim-290-suppl.pdf Des études silico du qui est intéressant à la fois comme pour chimie de et précurseur une fonctionnalisation ultérieure en raison présence fonction NH2, sont rapportées. Trois isomériques ont été considérées. Les descripteurs les propriétés potentielles d'inhibition série métaux utilisés dans examinés par des calculs DFT. estimées l'aide d'un ensemble d'outils ligne. potentielle l'égard certain nombre protéines étudiées amarrage moléculaire, donné le meilleur liaison avec protéine non structurale 3 (Nsp3_range 207-379-MES). La stabilité concernées également étudiée simulations dynamique montré que complexe plus tandis instable. Compléments : compléments fournis cet fichier séparé

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A novel tetrazole–1,8-naphthyridine–amide hybrid: First structurally characterized tetrazolo[1,5-a]-derivative of naphthyridines with a luminescence activity, potency against COVID-19, and anticancer activity

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139803 - 139803

Published: Aug. 27, 2024

Language: Английский

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DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

Molecular Simulation, Journal Year: 2024, Volume and Issue: 50(16), P. 1447 - 1464

Published: Oct. 25, 2024

This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between structure properties heterocyclic inhibitors how they interact with Fe (110) surfaces. Furan, pyrrole, thiophene, pyridine, pyridazine, pyrimidine, indole, benzofuran, carbazole, quinolone, isoquinoline, imidazole are chemicals that were looked at in this study. DFT calculations provide important insights into various inhibitors, such as molecular structure, dipole moments, electrostatic potential maps, Reduced Density Gradient (RDG), UV spectroscopy, thermal characteristics. Carbazole has smallest energy difference (4.789 eV) highest softness (0.209 eV−1), It also most chemical activity, Furthermore, models demonstrate these derivatives have favourable adsorption energies on surface. Among them, carbazole shows significant inhibitory potential. confirms compound biggest negative (−95.495) actually fits MC simulation for when it not charged. much stronger than oxazole, showing molecule affects well an inhibitor works.

Language: Английский

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A Novel Ambroxol-Derived Tetrahydroquinazoline with a Potency against SARS-CoV-2 Proteins

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(5), P. 4660 - 4660

Published: Feb. 28, 2023

We report synthesis of a novel 1,2,3,4-tetrahydroquinazoline derivative, named 2-(6,8-dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl)phenol (1), which was obtained from the hydrochloride 4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol (ambroxol hydrochloride) and salicylaldehyde in EtOH. The resulting compound produced form colorless crystals composition 1∙0.5EtOH. formation single product confirmed by IR 1H spectroscopy, single-crystal powder X-ray diffraction, elemental analysis. molecule 1 contains chiral tertiary carbon 1,2,3,4-tetrahydropyrimidine fragment crystal structure 1∙0.5EtOH is racemate. Optical properties were revealed UV-vis spectroscopy MeOH it established that absorbs exclusively UV region up to about 350 nm. exhibits dual emission spectra bands at 340 446 nm upon excitation 300 360 nm, respectively. DFT calculations performed verify as well electronic optical 1. ADMET R-isomer evaluated using SwissADME, BOILED-Egg, ProTox-II tools. As evidenced blue dot position BOILED-Egg plot, both human blood-brain barrier penetration gastrointestinal absorption are positive with PGP effect on molecule. Molecular docking applied examine influence structures S-isomer series SARS-CoV-2 proteins. According analysis results, isomers found be active against all proteins best binding affinities Papain-like protease (PLpro) nonstructural protein 3 (Nsp3_range 207-379-AMP). Ligand efficiency scores for inside sites also compared initial ligands. dynamics simulations evaluate stability complexes complex highly unstable, while other stable.

Language: Английский

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Novel 1,2,4-triazolethiol–thiophen Hybrids: Facile Synthesis, Characterization, ADMET Prediction and Molecular Docking

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(8), P. 5279 - 5293

Published: Oct. 9, 2023

AbstractIn the present contribution, novel 1,2,4-triazolethiol–thiophene hybrids, namely 4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol (1) and 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol (2), which were readily fabricated from addition of isothiocyanatoethane or isothiocyanatobenzene, respectively, to thiophene-2-carbohydrazide followed by a KOH solution provoke cyclization 1,2,4-triazole ring. The formation compounds 1 2 was firmly confirmed means elemental analysis, IR, 1H 13C{1H} NMR spectroscopy. DFT-based computations in gas phase additionally applied shed light on structure electronic features title compounds. Theoretical calculations revealed that for both molecules their corresponding thione derivatives, 4-ethyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (1') 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (2'), are 15.00 11.96 kcal/mol, more energetically favorable phase. However, comparison experimental calculated IR spectra testify thiol tautomers solid state DMSO-d6. chemical activity estimated reactivity descriptors MEP surface. ADMET properties reported predicted silico using online services. Potential inhibition series tick-borne encephalitis (TBE) proteins studied molecular docking, which, turn, allowed reveal ligand efficiency scores resulting protein–ligand complexes. It established compound exhibits best against virus Serine protease NS3, while is preferable RNA-stimulated ATPase helicase.Keywords: TriazolethiopheneDFTmolecular docking Disclosure statementNo potential conflict interest authors.

Language: Английский

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Bromination of Chalcone

ARO-The Scientific Journal of Koya University, Journal Year: 2024, Volume and Issue: 12(1), P. 48 - 53

Published: Feb. 28, 2024

In this research work, a new compound, namely 2,6-dibromo-2,6-bis(bromo(phenyl)methyl)cyclohexanone (1), is synthesized and characterized for possible applications in organic electronic devices. The formation of the compound was confirmed by Fourier-transform infrared spectroscopy, 1H-, 13C-NMR spectroscopy measurements. Furthermore, spectroscopic optoelectronic properties chemical were theoretically investigated using density-functional theory (DFT). Herein, B3LYP/cc-pVDZ level used to discover electrostatic potentials frontier molecular orbitals. theoretical investigations predicted DFT compared with experimentally obtained results from ultraviolet visible spectra after being dissolved various solvents. Results showed that experimental band-gap energy 3.17 eV, whereas its value calculated be 3.33 eV. outcome achieved suggests viability devices

Language: Английский

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Ligand-dictated planar versus bent nickel(II) chelates of the Schiff bases: Synthesis, crystal structures, optical properties, DFT and molecular docking studies

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 166, P. 112407 - 112407

Published: April 9, 2024

Language: Английский

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