Protein conformational transitions coupling with ligand interactions:Simulations from molecules to medicine  

作　　者：Dechang Li Baohua Ji 

机构地区：[1]Department of Engineering Mechanics,Zhejiang University,Hangzhou,310027,China [2]Beijing Advanced Innovation Center for Biomedical Engineering,Beijing,100191,China

出　　处：《Medicine in Novel Technology and Devices》2019年第3期16-25,共10页医学中新技术与新装备（英文）

基　　金：supported by the Natural Science Foundation of China(Grants No.11932017,11772055,11772054,11221202,11202026,and 11532009);the Fundamental Research Funds for the Central Universities(Grant No.2019QNA4060).

摘　　要：The functions and activities of proteins are closely related to their structures and dynamics,and their interactions with ligands.Knowledge of the mechanistic events of proteins’conformational transitions and interactions with ligands is crucially important to understand the functions and biological activities of proteins and thus to the design of novel inhibitors of the targeted receptor.In this review article,taking two important systems as examples,i.e.,human immunodeficiency virus type 1 protease(HIV-1 PR)and adenylate kinase(AdK),and focusing on the molecular dynamics simulations of the conformational transitions of protein and the protein-ligand association/dissociation,we explain how the conformational transitions of proteins influence the interactions with their ligands,and how the ligands impact the function and dynamics of proteins.These results of structural dynamics of HIV-1 PR and AdK and their interactions with ligands can help to understand the principle of conformational transitions of proteins,or the interactions of ligands to their biological targets,and thus provide meaningful message in chemistry and biology of drug design and discovery.

关 键 词：Conformational transition Protein-ligand interaction Drug design Molecular dynamics simulation HIV-1 protease Adenylate kinase 

分 类 号：O62[理学—有机化学]