Abstract
The study on structural parameters and spectroscopic (Raman, SERS and FTIR) study of the Kojic Acid + Pyridoxine biomolecular complex as a treatment for hyperpigmentation is carried out for the first time. The DFT approach is utilized to investigate the intermolecular bond lengths formed between Kojic Acid (KA) and Pyridoxine at B3LYP/6-311 ++ G (d, p) level of theory. The VEDA software evaluates the vibrational modes present in the biomolecular complex and its potential energy distribution (PED). The QTAIM analysis reveals that all the intra and intermolecular bonds formed within the complex are electrostatic in nature. The HOMO-LUMO energy gap of the complex is determined for evaluating the reactivity and stability of the complex. Furthermore, the molecular electrostatic potential (MEP), non-linear optical properties (NLO) and natural bond orbital (NBO) of the complex are also studied. The powder XRD (PXRD) is used to characterize the diffraction pattern of the complex. UV–Vis analysis determines the maximum absorption peaks of the complex. The drug-likeness parameters and bioactivity score prediction analyze the complex's potential to be a drug. Molecular docking of the complex carried out against the 1XP1 receptor shows good binding energy.
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