Comprehensive Study of Ascorbic Acid with Solvent Interactions: Structural, Spectroscopic, and Biological Properties

Abstract Oxidoreductases are a diverse group of chemical molecules found in microorganisms, plants, animals, and so forth. These materials participate in reactions that involve electron relocation, proton/hydrogen elimination by facilitating the exchange of electrons. The investigation into the molecular structure of ascorbic acid (ASBA) employed a range of spectroscopy approaches. Geometrical characteristics were optimized, and vibrational frequencies were determined using DFT wherein study analyzed the differences in geometries resulting from the replacement of the electronegative atom and the intramolecular interactions also in vibrational study red shifting happens because of intramolecular C‐H···O interaction. ASBA exhibits energy gaps in solvents as 5.4 eV, ethanol 5.1 eV, heptane 5.16 eV, and methanol 5.20 eV and experimentally value is 5.1 eV. The C─H···O interaction significantly influenced the topological analysis, including ELF, RDG, LOL yielding positive outcomes. Docking study against oxidoreductase protein, 5ZLG, revealed good binding. Subsequent molecular dynamic modeling demonstrated fluctuations in the RMSD of 5ZLG protein, ranging from 2.9 to 7.5 nm furthermore in MMPBSA average effective free energy is −0.21 ± 3.17 kcal/mol. ASBA for PC1 and PC2 range from approximately −10 to 7.5 and from approximately −10 to 3.5, respectively, combined with FEL has Gibbs free energy ranged from 0 to 14 kJ/mol.