Investigation of the anticancer activity of 2-amino-6-methylbenzothiazole and corresponding Pd(II) complex using molecular docking simulations

Abstract

In our prior investigations, it has been established that compound di(2-amino-6-methylbenzothiazole) dichloridopalladate(II) (C1) exhibits promising efficacy in inhibiting the growth of colon carcinoma, thereby demonstrating potential as an anticancer agent. To elucidate the underlying mechanism of action against cancer, a comprehensive investigation involving DNA binding analysis and a series of assays to evaluate the inhibitory potential of compound C1 against key proteins involved in cancer metabolism were conducted. The significant inhibitory potential of C1 towards Bcl-2, Ki-67, and CDK-4 was determined. In order to investigate the underlying mechanism behind the anticancer properties and to assess the inhibition of various proteins involved in different metabolic pathways of C1, molecular docking simulations were conducted. The investigation revealed that the observed lack of similarity between the experimental outcomes and the inhibition of Bcl-2 and CDK-4 by C1 and 2-amino-6- methylbenzothiazole (L1) suggests that the metabolic pathways involving these proteins do not contribute to the anticancer properties of C1. The observed correlation between the inhibition of Ki-67 and the experimental outcomes was found to be significant. The inhibition of Ki-67 in cell cycle regulation is a promising approach to the development of anticancer drugs. Further research is required to explore the potential application of C1 as a Ki-67 inhibitor.