MOLECULAR DOCKING AND MOLECULAR DYNAMIC SIMULATION STUDIES OF CHALCONE DERIVATIVES AS TOPOISOMERASE II INHIBITORS

Cancer is the uncontrolled growth of abnormal cells in the body. It is the second leading cause of death globally, accounting for an estimated 9.6 million deaths in 2018. Topoisomerases are important cellular targets especially in the treatment of human cancers. They are of two types mainly topoisomerase II alpha and beta.  Some of the most powerful anticancer drugs used clinically such as etoposide, teniposide, doxorubicin, daunorubicin, mitoxanrone, Amascarine etc act by causing DNA disorders. Topoisomerase II alpha is the target of action selected in this present study. Doxorubicin, one of the potent anticancer drugs that can be used to treat many cancers by acting on topoisomerase II alpha. Benzimidazole and pyrazole is an organic compound that is heterocyclic in nature. These are important pharmacophores and privileged structures in medicinal chemistry. It possess pharmacological activities such as antimicrobial, antiviral, anticancer, antiinflammatory, analgesic, antifungal, antitubercular, anti-convulsant, ACE-inhibitory etc. This study evaluates the anticancer activity of benzimidazole and pyrazole hybrid derivatives on 4FM9 using docking and molecular dynamic studies.