MOLECULAR DOCKING STUDIES, ADMET PROPERTIES OF SOME ESTER DERIVATIVES OF BETULIN WITH AZT, D4T, AND 3TC

Abstract

Our previous study presented the synthesis and cytotoxicity of triterpenoid-AZT hybrids that inhibited KB and Hep-G2 cancer cell lines with IC 50 between 1 and 21µM. As part of our ongoing research, this study aims to explore the interaction of certain hit anticancer inhibitors of betulin derivatives with topoisomerase II through docking simulations. The obtained results indicated that the modification of the betulin compounds significantly improved their toxicity towards cancer cell lines, primarily due to the presence of attached AZT, d4T, and 3TC fragments. These moieties contribute to the crucial interactions with the receptor in the binding pocket. Furthermore, we predicted the physicochemical properties and ADMET profile of the most active compounds as a part of the drug development process. values