Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(3)

Опубликована: Янв. 25, 2024

Abstract The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions assess possible applications. Additionally, molecular stability, charge delocalization UV‐Visible data was investigated compared with calculated energy oscillator strength using TD‐DFT approach. researchers observed that transfer occurred within molecule, indicated by HOMO LUMO energies. It also found compound exhibited planarity higher reactivity. Mulliken charges electrostatic potential were used to interpret Fukui index help predict reactive sites understand reactivity patterns specific atoms in a compound. aimed role NCI molecule under investigation electron localization functions localized orbit locator methods. Molecular docking ADMET studies conducting involving detailed MD simulation protein‐ligand complex OPLS3e force field SPC water model. These findings could prove be beneficial developing new therapeutic agents various pharmacological effects toxicities.

Язык: Английский

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Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization

Chemical Physics Impact, Год журнала: 2023, Номер 6, С. 100193 - 100193

Опубликована: Март 21, 2023

Язык: Английский

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Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations

Computational and Theoretical Chemistry, Год журнала: 2023, Номер 1227, С. 114250 - 114250

Опубликована: Июль 26, 2023

Язык: Английский

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Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :, Год журнала: 2024, Номер 8(2), С. 80 - 100

Опубликована: Май 21, 2024

The study thoroughly examines the possible applications of 5 Hydroxy – 2 (hydroxymethyl) 4 H pyran one. Through Quantum chemical analysis, research rigorously evaluates compound's properties, including its optoelectronics, geometrical structure, and intermolecular interactions. structure parameters were optimized using a 6–311++G(d,p) basis set in DFT/B3LYP method, resulting factors then scaled to calculate probable vibrational wavenumbers. Mulliken charges MEP map used locate electrophilic, nucleophilic regions, reactivity was described FMOs Fukui function assessments. multiwfn employed investigate topological analysis (surface distance projection Hirshfeld maps). UV-visible spectrum estimate absorption maximum wavelengths, which correlated with TD-DFT, DOS, band investigations. also calculated parameters, Total Energies, ZPE, Entropy, Dipole moment, Heat Capacity for monomeric dimeric units. Pharmacokinetics determine biological characteristics compound. MM-GBSA simulation performed, results suggest that this compound has potential be an enhancing anti-oxidant protection agent due high binding affinity These findings are crucial developing therapeutic agents pharmacological effects toxicities.

Язык: Английский

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Molecular structure, physicochemical properties, impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-acetamido benzoic acid

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100328 - 100328

Опубликована: Окт. 4, 2023

A novel heterocyclic organic compound, 4-Acetamido benzoic acid (4AMBA) had a wide range of applications in the field drug discovery arena. The molecular structural stability conformation been carried out using Molecular Potential Energy Surface (MPES) scan with chosen suitable dihedral angle. For both calculated and experimental procedures, identifications chemical bonds pertinent functional groups were investigated spectral measurements (FT-IR FT-Raman). DFT/B3LYP/6-311++G(d,p) basis set, which is highly compatible technique, was implemented to execute quantum computational studies. Further, enhance (inter intra) interactions, reactivity regions between atoms performed sites such as MEP, NBO, NLMO, NHO, Hirshfeld surface analysis. In addition, topological analysis for various solvents electronic properties appropriate wavelength, energy gap UV-Visible spectrum (both theoretical (various solvents) experimental), FMO theories (HOMO LUMO) energies analyses attained. significant features that explain biological behavior header composite computed least possible binding protein-ligand interactions protein receptors, 1J1R, 1G1K, 1J1Q.

Язык: Английский

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Solvent role in electronic energies, experimental vibrational studies, surface and biological analysis of Ethyl Gallate: In-vitro cytotoxicity assay

Journal of Molecular Liquids, Год журнала: 2023, Номер 390, С. 123105 - 123105

Опубликована: Сен. 20, 2023

Язык: Английский

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In vitro cytotoxicity activity (MTT assay), Experimental spectral investigations, Quantum Computational, Solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole

Journal of the Indian Chemical Society, Год журнала: 2024, Номер unknown, С. 101366 - 101366

Опубликована: Сен. 1, 2024

Язык: Английский

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Adsorption Properties and Disposal Efficiency of Cefuroxime Pollutant Using Metal-Bridged DL-lactide-co-Glycolide-Graphene Biopolymer: A DFT Approach

BioNanoScience, Год журнала: 2024, Номер 15(1)

Опубликована: Дек. 5, 2024

Язык: Английский

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