Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study.

ABSTRACT: Background/Objectives: Kynurenine aminotransferase II (KAT-II) is a target for treating several diseases characterized by an excess of kynurenic acid (KYNA). Although KAT-II inactivators are available, they often lead to adverse side effects due to their irreversible inhibition mechanism. This study aimed to identify potent and safe inhibitors of KAT-II using computational and in vitro approaches. Methods: Virtual screening, MM/GBSA, and molecular dynamics simulations were conducted to identify the top drug candidates, followed by kinetic measurements and in vitro cytotoxicity evaluation. Results: The study showed that two compounds, herbacetin and (-)-Epicatechin exhibited the best scores. Their Glide docking scores are -8.66 kcal/mol and -8.16 kcal/mol, respectively,

SUBMITTER: Rebai R 

PROVIDER: S-EPMC11768104 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature