In silico molecular docking of marchantins and tumor necrosis factor receptor superfamily member 6 for apoptosis agonist activity

Abstract

One of the peculiar properties of cancer cells is low incidence of apoptosis which leads the cells to divide in an uncontrollable manner. The present study aimed to predict the anticancer and apoptosis agonist activity of several marchantins active compounds present in Marchantia polymorpha retrieved from a database. In silico molecular docking was performed between marchantins and apoptosis induction receptor, tumor necrosis factor receptor superfamily member 6 (TNFRSF6). Additionally, screening on prediction of activity spectra for substances (PASS) was performed to predict apoptosis agonist activity of marchantins. A total of 11 marchnatins were docked with TNFRSF6. All marchantins showed docking score more negative than native ligand, and marchantin F was found to be the most effective with docking score of -64.8342. The results indicated the potency of marchantins to act as anticancer agents via induction of apoptosis by binding to TNF receptor. Thus, investigations focusing on isolation of these bioactive compounds might be useful to explore marchantins as novel drug candidates for cancer treatment.