Molecular Docking Approach to Identify Potential Anticancer Compounds from Begonia (Begonia sp)

摘要

Our interest to search for anticancer bioactive compounds from Benalu Batu (Begonia sp), we applied molecular docking approach to identify the natural product compounds that might be responsible for anticancer activity with a specific target and selective inhibition mechanism. Our goal is to identify the potential anticancer compounds based on virtual screening on the protein of Epidermal Growth Factor Receptor Tyrosine Kinase (EGFR-TK) as virtual inhibition target from reported chemical constituents of Begonia species. Molecular docking was performed by using open babel, SPORES, and PLANTS1.2 software under Fedora Linux operation system and validated based on Root Mean Square Deviation (RMSD) value. The 62 compounds from 9 species of Begonia were docked to the pocket of erlotinib binding site in EGFR-TK protein. The docking result showed that the compound type of alkaloid, steroidal glycoside, triterpenoid glycoside and flavonoid glycoside (polyphenol) have higher chemPLP docking score than other compounds and co-crystallized ligand erlotinib. This result suggested the high potential anticancer activity of alkaloid and glycoside type compounds from Begonia species that lead us to identify and isolate these types of compounds from Begonia sp.