Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2.

ABSTRACT: Kidney disorders are among the most common diseases and there is a scarcity of effective treatments for chronic kidney disease. There has been a progressive improvement in specific flavonoids for protective effects against kidney diseases. Flavonoids inhibit the regulatory enzymes to control inflammation-related diseases. In the present study, a hybrid approach of molecular docking analyses and molecular dynamic simulation was followed by principal component analyses and a dynamics cross-correlation matrix. In the present study, the top-ranked five flavonoids were reported, and the maximum binding affinity was observed against AIM2. Molecular docking analyses revealed that Glu_186, Phe_187, Lys_245, Glu_248, Ile_263, and Asn_265 are potent residues against AIM2 for ligand-receptor interact

SUBMITTER: Kandeel M 

PROVIDER: S-EPMC10194910 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature