In silico Molecular Docking Study of Some Novel Chalcone Derivatives as Anticancer Agents

Abstract

We were encouraged to design and produce a new series of chalcone derivatives since there is a critical need for novel anticancer drugs with high selectivity for cancer cells. Chalcones are members of the flavonoid family that act as precursors in the production of flavonoids, which are plentiful in plants. Chalcones are significant starting points for synthetic modifications and serve as mediators in the synthesis of critical therapeutic compounds. Cancer is one of the leading causes of death globally. New compounds still need to be found to cure cancer. In certain cancer cells, chalcone and its derivatives have anticancer potential. Modern medication design frequently uses molecular docking to understand drug-receptor interaction. Docking studies are a crucial technique for enabling the organised use of the structural variety of natural products. The Molegro Virtual Docker 6.0 was used in this work to conduct docking investigations on natural anticancer drugs that contained chalcone. Using the software Molegro Virtual Docker 6.0, we docked the protein crystal structure of human T-cell leukaemia virus protease (2B7F) with several chalcone-based derivatives (AMP-1-56) for our study project. Among the compounds AMP-56, compounds AMP-40, 44, 45, 48, 49, 52, 55 and 56 exhibit good anticancer activity with human T-cell leukaemia virus protease (PDB-2B7F) as compared to the reference drug (Camptothecin). The results are still preliminary, and an experimental evaluation will soon be performed.