Introduction to molecular modeling of drugs in the medicinal chemistry experimental course

Química Nova

Pupo, Mônica T.¹  Universidade de São Paulo, Ribeirão Preto¹  Bernardes, Lílian S. C.¹  Borges, Áurea D. L.¹  Carvalho, Ivone¹ 

关键词: molecular modeling;    conformational analysis;    structure-activity relationship.;   

DOI  :  10.1590/S0100-40422003000300023

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Molecular Modeling is an important tool in drug design and it is very useful to predict biological activity from a library of compounds. A wide variety of computer programs and methods have been developed to visualize the tridimensional geometry and calculate physical properties of drugs. In this work, we describe a practical approach of molecular modeling as a powerful tool to study structure-activity relationships of drugs, including some antibacterials, hormones, cholinergic and adrenergic agents. At first, the students learn how to draw 3D structures and use them to perform conformational and molecular analysis. Thus, they compare drugs with similar pharmacological activity by superimposing one structure on the top of another and evaluate the geometry and physical properties.

【 授权许可】

Unknown