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

Quimica nova

Pupo, Mônica T.¹  Bernardes, Lílian S. C.¹  Borges, Áurea D. L.¹  Carvalho, Ivone¹ 

[1] Universidade de São Paulo, Ribeirão Preto

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 】

MolecularModeling is an important tool in drug design and it is very useful to predictbiological activity from a library of compounds. A wide variety of computerprograms and methods have been developed to visualize the tridimensional geometryand calculate physical properties of drugs. In this work, we describe a practicalapproach of molecular modeling as a powerful tool to study structure-activityrelationships of drugs, including some antibacterials, hormones, cholinergicand adrenergic agents. At first, the students learn how to draw 3D structuresand use them to perform conformational and molecular analysis. Thus, they comparedrugs with similar pharmacological activity by superimposing one structure onthe top of another and evaluate the geometry and physical properties.

【 授权许可】

CC BY