A medicinal chemistry paradigm: ligands and receptor flexibility

Química Nova

Verli, Hugo¹  Universidade Federal do Rio de Janeiro, Rio de Janeiro¹  Universidade Federal do Rio Grande do Sul, Porto Alegre¹  Barreiro, Eliezer J.¹ 

关键词: lock and key model;    induced fit;    molecular dynamics.;   

DOI  :  10.1590/S0100-40422005000100018

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

In general, molecular modeling techniques applied in medicinal chemistry have been static and drug based. However the active site geometry and the intrinsic flexibility of both receptor and ligand are fundamental properties for molecular recognition and drug action. As a consequence, the use of dynamic models to describe the ligand-receptor complex is becoming a more common procedure. In this work we discuss the relevance of considering the receptor structure in medicinal chemistry studies as well as the flexibility of the ligand-receptor complex.

【 授权许可】

Unknown