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

• DOI: 10.33435/tcandtc.1381982
• Publication Date: 2024-05-21T07:27:38Z
• Authors: Attar Kubaib; N Nadeem Afroze; Mohamed Imran Pre...
• Keywords: Hydroxymethyl; Quantum chemical; Pyran; Characterization

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.