In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2.

ABSTRACT: Pro-drugs, which ideally release their active compound only at the site of action, i.e., in a cancer cell, are a promising approach towards an increased specificity and hence reduced side effects in chemotherapy. A popular form of pro-drugs is esters, which are activated upon their hydrolysis. Since carboxylesterases that catalyse such a hydrolysis reaction are also abundant in normal tissue, it is of great interest whether a putative pro-drug is a probable substrate of such an enzyme and hence bears the danger of being activated not just in the target environment, i.e., in cancer cells. In this work, we study the binding mode of carboxylesters of the drug molecule camptothecin, which is an inhibitor of topoisomerase I, of varying size to human carboxylesterase 2 (HCE2) by molecular dockin

SUBMITTER: Beierlein F 

PROVIDER: S-EPMC10886758 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature