Investigation of the interaction of camptothecin derivatives with topoisomerase I using molecular docking simulation

We used molecular docking to investigate the structure-activity relationship and interaction mechanism of camptothecin derivatives against topoisomerase I. The results showed that camptothecin derivatives including ۹-amino, ۱۰-hydroxy and a compound with a ۷-(L-tyrosylhydrazono) group were more potent than camptothecin in inhibiting DNA topo-I.

Keywords:

Anticancer agents , Drug design , Natural products , Topoisomerase I , Computational simulation