Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

ACS Omega, Год журнала: 2024, Номер unknown

Опубликована: Фев. 9, 2024

New cobalt(II), copper(II), and zinc(II) Schiff metal complexes were synthesized by the condensation reaction of 4-nitrobenzene-1,2-diamine with 3–4-(diethylamino)-2-hydroxybenzaldehyde. Fourier transform infrared, nuclear magnetic resonance, ultraviolet–visible, electron paramagnetic high-resolution electrospray ionization mass spectrometry powder X-ray diffraction used to characterize H2L its complexes. Conductance measurements, moment estimation, estimation have all been determined discussed. The electrochemical properties compounds discussed using cyclic voltammetry. molecular structures optimized B3LYP functional 6-31G (d,p) basis set, their parameters quantum chemical these predicted through charge distribution orbital analysis. biological compounds' antioxidant, antifungal, antibacterial activity studied Furthermore, docked HER2-associated target proteins in breast cancer.

Язык: Английский

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Rational and experimental investigation of antihypotensive midodrine-Fe(III) complex: Synthesis, spectroscopy, DFT, biological activity and molecular docking

Journal of Molecular Structure, Год журнала: 2024, Номер 1311, С. 138421 - 138421

Опубликована: Апрель 22, 2024

Язык: Английский

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Exploring the non-covalent interactions, vibrational and electronic properties of 2-methyl-4-hydro-1,3,4-triazol-thione-5 in different solutions

Journal of King Saud University - Science, Год журнала: 2024, Номер 36(5), С. 103164 - 103164

Опубликована: Март 13, 2024

In this study, the optimal geometry and vibrational assignments of 2-methyl-4-hydro-1,3,4-triazol-thione-5, one triazole derivatives, were analysed by DFT approach spectroscopy. PED values calculated, determined. Experimental results showed that interactions between 2-methyl-4-hydro-1,3,4-triazol-thione-5 solvent (acetone, acetonitrile, dioxane, DMF) molecules lead to a red shift N-H stretching band. The computations performed at B3LYP/6-311++G(d,p) functional set. molecular electrostatic potential surface was used distinguish electrophilic nucleophilic regions. reactivity complexes determined examining their frontier orbitals. Topological investigations revealed existence N-H…N N-H…O-type hydrogen bonds 2-methyl-4-hydro-1,3,4-triazole-thiol-5 molecules. red-shift band H-bond strength solute–solvent are in order acetone, DMF.

Язык: Английский

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Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects

Journal of Molecular Liquids, Год журнала: 2024, Номер 398, С. 124285 - 124285

Опубликована: Фев. 18, 2024

Язык: Английский

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Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery

Results in Chemistry, Год журнала: 2024, Номер 7, С. 101469 - 101469

Опубликована: Янв. 1, 2024

Repurposing existing drugs and assessing commercially available inhibitors against druggable viral sites might be a potent approach to expediting the drug development in swiftly evolving COVID-19 pandemic. The toxicity of antiviral can effectively reduced by using nanostructures targeted delivery. Here, we go over Hydroxychloroquine (HCQ) theoretically expected interact adsorb with noble metal-loaded silica nano composites (Ag, Au, Pt). spectra absorption HCQ complexes were examined different solvent solution protic aprotic solvents Time Dependent Density Functional Theory (TD-DFT) method. Frontier Molecular Orbitals (FMOs) determine electron transfer inside molecule. A visual depiction molecule's ESP map colour code representation was used analyse distribution charge druglikeness lipophilicity properties considered during delivery process assess whether molecule suitable for use as Finally, ligand carried out molecular docking investigation selected proteins.

Язык: Английский

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Synthesis, characterization, antiproliferative, antibacterial activity, RDG, ELF, LOL Molecular docking and physico chemical properties of novel benzodiazepine derivatives

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140519 - 140519

Опубликована: Окт. 28, 2024

Язык: Английский

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Enhancing drug delivery efficacy of antiretroviral drug Zalcitabine through silver/gold/platinum loaded silica nanocomposites: Surface modifications, molecular interactions, and computational insights.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2025, Номер unknown, С. 136366 - 136366

Опубликована: Фев. 1, 2025

Язык: Английский

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The binding characteristics of organophosphate and thyroid transporter: Insight from multispectral and molecular simulations

Journal of Molecular Structure, Год журнала: 2025, Номер 1332, С. 141667 - 141667

Опубликована: Фев. 6, 2025

Язык: Английский

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Comparative study of the ability of green synthesized Se-NPs and CTS-NPs to overcome drought stress in Oryza sativa L. for regenerative nanoengineering in agriculture

New Journal of Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Green synthesized NPs derived from Acacia modesta leaves, primed on seeds, confirmed the potential to mitigate drought stress under hydroponic system.

Язык: Английский

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Molecular structure prediction, experimental and theoretical properties, and biological activities of (E)-5-nitro-3-(phenylimino) indolin-2-one- in-vitro against 60 lethal tumour cell lines

Journal of Molecular Structure, Год журнала: 2024, Номер 1305, С. 137737 - 137737

Опубликована: Фев. 6, 2024

Язык: Английский

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