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

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Author(s): Carvalho Ivone | Pupo Mônica T. | Borges Áurea D. L. | Bernardes Lílian S. C.

Journal: Química Nova
ISSN 0100-4042

Volume: 26;
Issue: 3;
Start page: 428;
Date: 2003;
Original page

Keywords: molecular modeling | conformational analysis | structure-activity relationship

ABSTRACT
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.
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Tango Jona
Tangokurs Rapperswil-Jona