Journal
QUIMICA NOVA
Volume 26, Issue 3, Pages 428-438Publisher
SOC BRASILEIRA QUIMICA
DOI: 10.1590/S0100-40422003000300023
Keywords
molecular modeling; conformational analysis; structure-activity relationship
Categories
Ask authors/readers for more resources
INTRODUCTION TO MOLECULAR MODELING OF DRUGS IN THE MEDICINAL CHEMISTRY EXPERIMENTAL COURSE. 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available