EXTRACTION, ISOLATION, CHARACTERIZATION, IN-SILICO MOLECULAR DOCKING AND ANTICANCER EVALUATIONS OF SOLANOPUBAMINE FROM SOLANUM PUBESCENS WILLD

Abstract

The present work deals with the extraction, isolation, characterization, in-silico molecular docking and anticancer activity of Solanopubamine from leaf explants of Solanum pubescens. The extraction was carried out by Soxhlet apparatus using DMSO as solvent. The DMSO leaf extracts were purified by column chromatography. The functional groups and structure of the isolated Solanopubamine was confirmed by Fourier transforms infrared spectroscopy (FT-IR), 1HNuclear magnetic resonance spectroscopy (1H-NMR) and high performance liquid chromatography (HPLC). The isolated Solanopubamine was separately docked into two different active sites of EGFR and ERα. The docking results by the interaction with EGFR, showed only two hydrogen bond interactions; (i) the side chain hydrogen atom of the negative charged residue of ASP 776 were well interacted with oxygen atom (O-H) of Solanopubamine with bond length of 1.996Å and (ii) hydrogen atom (N-H) of Solanopubamine molecule were well interacted with hydrophobic residue of LEU 694. The results showed that the isolated Solanopubamine compound is potential for anticancer activity. In-vitro anticancer activities of the isolated Solanopubamine were screened against human breast cancer cell line (MCF-7) using MTT assay. The IC50 values were found to be 86.33μg/ml. The present study reveals that the isolated Solanopubamine shows a significant in-vitro anticancer activity against MCF-7 cells and also it is less toxic for human cells.