Abstract
In this research, a Phytochemical Compound Methyl gallate was characterized experimentally and theo-retically using spectroscopy profiling. Density functional theory B3LYP method with 6-311++G (d, p) basis set was used to depict the most stable molecular geometry of the title compound. The calculated vibrational wavenumbers were equated to the measured frequency, revealing measured and computed frequencies agree with each other well. Electronic properties of various environmentally friendly solvents water, DMSO, acetone, ethanol were evaluated using TD-DFT from UV-visible spectrum. According to the computed HOMO-LUMO band gap energy, charge transfer takes place inside the molecule. From MEP map electrophilic and nucleophilic regions of Methyl gallate was found. Stability of the molecule was investigated using natural bond orbital analysis. To find the bonding zones and weakest interactions in Methyl gallate, topological research ELF, LOL, and RDG studies, were carried out using Multiwfn 3.7. Non-linear optical behavior was also analyzed and compared with standard prototype substance urea. NMR spectroscopy 13C and 1H of the title compound was also computed. In addition, to examine biolog-ical activity of Methyl gallate, drug likeness, Ramachandran plot, molecular docking was done. Molecular docking of Methyl gallate with 5gks (Systemic Lupus Erythematosus) and 2bxk (anti-inflammatory) pro-teins was performed and lowest binding energy was obtained. Since it has low binding affinity with both proteins it may be potentially used in treating Systemic Lupus Erythematosus and anti-inflammatory dis-eases. In-vitro assays such as cytotoxicity and anti-inflammatory were carried out, and the results are highly biocompatible.(c) 2022 Elsevier B.V. All rights reserved.