Study of Biological Activity of the Genus Spatholobus against Breast Cancer in Silico

Abstract

The development of apoptotic agents from natural plants has potential as promising breast cancer treatment candidates. The study on the efficacy of plants of the genus Spatholobus on breast cancer is still very limited. This study aims to explain the molecular mechanism that underlies the biological activity of breast anticancer from plants of the genus Spatholobus by in silico analysis. The method used has involved four techniques. First, the thirty-three compounds from plants of the genus Spatholobus were analyzed using the PASS server to obtain information about compounds that have breast cancer biological activity above 75%. Second, the thirteen selected compounds were evaluated using the STITCH server to determine their interactions with various proteins involved in apoptotic pathways and p53 signaling. Third, the thirteen breast anticancer compounds were re-selected to get pharmacological properties for safe consumption with the SwissADME server. Lastly, the selected nine compounds were further docked with target protein caspase-3 using the PyRx 0.99 tool and visualized with PyMol 2.5.2 and BIOVIA Discovery Studio Visualizer 2.1.1.0.2098. In conclusion, the nine compounds (lupinalbin A, trigraecum, coumestrol, maackiain, medioresinol, isoliquiritigenin, 8-O-methylretusin, biochanin A, and medicarpin) from the genus Spatholobus are predicted to have potential as activating agents for the caspase-3 protein and can suppress the growth of breast cancer cells.