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

Abstract

Ethyl Gallate is a phytochemical molecule found in the seeds of maprange mangoes that has significant biological effects, including anti-autoimmune behavior. Experimental and theoretical analysis of Ethyl Gallate was carried out to understand the structural and biological activity of the compound. A stable molecular structure of Ethyl Gallate was found, and the geometrical variables were depicted using density functional theory (DFT), a popular approach for electronic structure computation. The structure is spectroscopically characterized using FT-IR and FT-RAMAN methods. Various solvents were utilized to record the UV–visible spectra of Ethyl Gallate, and electronic characteristics, including HOMO-LUMO energies, were measured. Software packages Multiwfn 3.7 and Multiwfn 3.8 are used to provide a thorough topological study of Ethyl Gallate. Natural bond orbital study was also performed. Molecular docking research shows that the inhibitory nature of Ethyl Gallate with 2axj protein functions as an anti-immune agent for Rheumatoid arthritis medication discovery. Additionally, Cell growth and survival were assessed using the MTT assay. By MTT assay, the IC50 value of Ethyl Gallate was 275 μg. Anti-inflammatory activity was obtained as well.