An insight into the anticancer activities of Ru(II)-based metallocompounds using docking methods.

ABSTRACT: Unlike organic molecules, reports on docking of metal complexes are very few; mainly due to the inadequacy of force fields in docking packages to appropriately characterize the metal atoms that consequentially hinder the rational design of metal-based drug complexes. In this study we have made used Molegro and Autodock to predict the anticancer activities of selected Ru(II) complexes against twelve anticancer targets. We observed that introducing the quantum calculated atomic charges of the optimized geometries significantly improved the docking predictions of these anticancer metallocompounds. Despite several limitations in the docking of metal-based complexes, we obtained results that are highly correlated with the available experimental results. Most of our newly proposed metallocompoun

SUBMITTER: Adeniyi AA 

PROVIDER: S-EPMC6269807 | biostudies-literature | 2013 Sep

REPOSITORIES: biostudies-literature