Introdução a modelagem molecular de fármacos no curso experimental de química farmacêutica

Química Nova

Ivone Carvalho¹  Mônica T. Pupo¹  Áurea D. L. Borges¹  Lílian S. C. Bernardes¹ 

[1],Universidade de São Paulo Faculdade de Ciências Farmacêuticas de Ribeirão Preto Departamento de Ciências FarmacêuticasRibeirão Preto SP

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

DOI  :  10.1590/S0100-40422003000300023

来源: SciELO

【 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】

CC BY-NC   
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