Intramolecular interaction analysis of twenty-seven benzothiazole derivatives with CDK9 using a theoretical model

Abstract

There are studies indicating that some drugs can regulate cancer cell growth through CDK9 inhibition. This study aimed to evaluate the possibility of twenty-seven benzothiazole analogs interacting with CDK9 using the 3ocb protein as a theoretical tool. In addition, the fedracib, KB-0742, and N-vinylpyrrolidone drugs were used as controls in the DockingServer program. The results showed different amino acid residues involved in the docking of benzothiazole derivatives (1-27) with the 3ocb protein surface compared to the controls. Other data displayed that the inhibition constant (Ki) was lower for compounds 1, 4, 7, 9, 11, 13-15, 17, 19-21, 22, 24, and 26 compared to KB-0742 and N-Vinylpyrrolidone. All this data indicate that these benzothiazole derivatives might have a higher affinity for the 3ocb protein surface, and this phenomenon could be translated as a CDK9 inhibition, resulting in a decrease in cancer cell growth