Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile- anti depressant agent

Journal of Molecular Liquids, Год журнала: 2023, Номер 386, С. 122308 - 122308

Опубликована: Июнь 25, 2023

Язык: Английский

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Synthesis, characterization, pharmaceutical evaluation, molecular docking and DFT calculations of a novel drug (E)-5-bromo-3-(phenylimino) indolin-2-one

Journal of Molecular Liquids, Год журнала: 2023, Номер 391, С. 123288 - 123288

Опубликована: Окт. 10, 2023

Язык: Английский

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Solvents performance, experimental spectral energies interactions, excitations energies, topological and electrophilic molecular interaction studies on 4?-(bromomethyl)-[1,1?-biphenyl]-2-carbonitrile- antiphobic disorder agent

Journal of Molecular Liquids, Год журнала: 2023, Номер 391, С. 123368 - 123368

Опубликована: Окт. 18, 2023

Язык: Английский

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Metal free synthesis of thermally stable blue fluorescent m-terphenyls by ring transformation of 2H-pyran-2-ones: chemical synthesis, spectroscopy and computational studies

RSC Advances, Год журнала: 2024, Номер 14(24), С. 16960 - 16970

Опубликована: Янв. 1, 2024

A simple yet convenient nucleophile-induced synthetic route for the construction of thermally stable fluorescent active functionalized stilbenes has been delineated.

Язык: Английский

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Computational investigation of stigmasterol as a potential therapeutic agent for cervical cancer: insights from density functional theory (DFT) and molecular docking studies

In Silico Pharmacology, Год журнала: 2025, Номер 13(2)

Опубликована: Май 24, 2025

Язык: Английский

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Molecular structure, vibrational spectra, RDG, biological activities and experimental and theoretical investigation: N-(4-(−4-(2-(4- Hydroxyphenyl)-4, 5-diphenyl-1H-imidazol-1-yl) phenylsulphonyl) phenyl) acetamide

Results in Chemistry, Год журнала: 2025, Номер unknown, С. 102409 - 102409

Опубликована: Май 1, 2025

Язык: Английский

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Computational study: Synthesis, spectroscopic (UV–vis, IR, NMR), antibacterial, antifungal, antioxidant, molecular docking and ADME of new (E)-5-(1-(2-(4-(2,4-dichlorophenyl)thiazol-2-yl)hydrazineylidene)ethyl)-2,4-dimethylthiazole

Results in Chemistry, Год журнала: 2023, Номер 6, С. 101093 - 101093

Опубликована: Сен. 4, 2023

In this paper, we describe the synthesis of a novel (E)-5-(1-(2-(4-(2,4-dichlorophenyl)thiazol-2-yl)hydrazineylidene)ethyl)-2,4-dimethylthiazole (DCPTHT) via multicomponent reaction between 1-(2,4-dimethylthiazol-5-yl)ethan-1-one, thiosemicarbazide and 2-bromo-1-(2,4-dichlorophenyl)ethan-1-one. The structure DCPTHT was confirmed on basis FT-IR, 1HNMR 13C NMR characterizations. molecular thiazole derivative examined using density functional theory (DFT) simulations at B3LYP/6-311G (d,p) level theory. Molecular were made for total energy, HOMO LUMO Mullikan atomic charges. dimethyl sulfoxide solvent, electronic absorption spectra acquired, TD-DFT calculations used to discuss band assignments. By correlating experimental simulated spectra, assignments interpretations also established. Remarkably, antibacterial antifungal screening examine biological profile DCPTHT. Antibacterial performed against E. coli, B. subtilis, P. aeruginosa, MRSA while A. niger C. It found that newly synthesized demonstrated potent activity investigated fungus species. docking study cytochrome P450 14α-sterol demethylase (CYP51) (PDB id: 5v5z). Furthermore, ADME predictions are discussed. studies revealed mostly hydrophobic Vander Waals interactions with different amino acid residues.

Язык: Английский

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Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile

Journal of Molecular Liquids, Год журнала: 2023, Номер 388, С. 122744 - 122744

Опубликована: Авг. 2, 2023

Язык: Английский

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Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

Heliyon, Год журнала: 2023, Номер 9(9), С. e19325 - e19325

Опубликована: Авг. 19, 2023

Significant efforts are continuously exerted by the scientific community to explore new strategies design materials with high nonlinear optical responses. An effective approach is alkalides based on Janus molecules. Herein, we present a remarkably boost NLO response of stacking Alkalides stacked molecule, M-n-M' (where n = 2 & 3 while M and M′ Li/Na/K) studied for structural, energetic, electrical, properties. The thermodynamic stability designed complexes confirmed energetic stabilities, which range between -14.07 -28.77 kcal/mol. alkalide character alkali metals-doped NBO charge transfer HOMO(s) densities. HOMO densities located doped metal atoms, indicating their character. absorptions in UV–Vis near IR region confirm deep ultraviolet transparency complexes. maximum first static dynamic hyperpolarizabilities 5.13×107 6.6×106 au (at 1339 nm) response, especially K-2-M′ molecules 1–2 orders magnitude higher than monomer. values dc-Kerr electric field-induced e.g., max ∼107 108 au, respectively have been obtained. These findings suggest that our envision insight into rational stable performance materials.

Язык: Английский

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Spectroscopic, molecular structure electronic topology surface and pharmaceutical investigation of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde by quantum computation-Prediction of antitumor activity

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100513 - 100513

Опубликована: Фев. 3, 2024

The current theoretical work interprets the optimized structure of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde [4CMI3C] by vibrational assignments that were theoretically assessed using B3LYP 6-311 ++ G(d,P) level basis set. was with Gaussian 09 and binding parameters investigated. FT-IR FT-RAMAN spectra 4CMIC3 depicted their spectroscopic calculations verified. three-dimensional charge circulation areas molecule, together its electrophilic nucleophilic sites, are all determined molecular electrostatic potential (MEP). Frontier orbitals required for molecule's stability chemical reactivity. Natural bonding (NBO) used to join up fragments' bonds. electronic dipole moment (μD) first hyperpolarizability (βtot) values investigated molecule computed Density Functional Theory results shows title exhibits a non-linear property. weak interaction complex zones have been studied wave function analysis. absorption computationally analyzed UV-Vis various solvents utilizing TD-DFT method. Lipinski rule five stated explores pharmacological profile. To execute protein-ligand certain proteins already undergone processing in tumour cells, AUTODOCK program is used. Additionally, compound bioactive score docking properties correlated FDA approved anti-tumor drug.

Язык: Английский

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