Computational Exploration of Anti-Cancer Potential of GUAIANE Dimers from Xylopiavielana by Targeting B-Raf Kinase Using Chemo-Informatics, Molecular Docking,and MD Simulation Studies

Abstract

Overall, xylopin F had a better profile relative to xylopin E and vemurafenib, and these findings indicated that this bio-molecule could be used as an anti-melanoma agent and as a possible anti-cancer drug in the future. Therefore, this is a systematically optimized in silico approach for creating an anti-cancer pathway for guaiane dimers against the backdrop of its potential for future drug development.