Computational fragment-based drug design of potential Glo-I inhibitors.

ABSTRACT: In this study, a fragment-based drug design approach, particularly de novo drug design, was implemented utilising three different crystal structures in order to discover new privileged scaffolds against glyoxalase-I enzyme as anticancer agents. The fragments were evoluted to indicate potential inhibitors with high receptor affinities. The resulting compounds were served as a benchmark for choosing similar compounds from the ASINEX® database by applying different computational ligand-based drug design techniques. Afterwards, the selection of potential hits was further aided by various structure-based approaches. Then, 14 compounds were purchased, and tested in vitro against Glo-I enzyme. Of the tested 14 hits, the biological screening results showed humble activities where the

SUBMITTER: Bibars RS 

PROVIDER: S-EPMC10810659 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature