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  Home > JCE Print > Journal of Chemical Education > Issues > 2005  > April  >
In the Classroom
Molecular Modeling Exercises and Experiments
Medicinal Chemistry and Molecular Modeling: An Integration To Teach Drug Structure–Activity Relationship and the Molecular Basis of Drug Action
Ivone Carvalho, Áurea D.L. Borges, and Lílian S.C. Bernardes
Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Monte Alegre, Ribeirão Preto-SP,14040-903 Brazil
Cover
April 2005
Vol. 82 No. 4
p. 588
Abstract
Molecular modeling is described as a tool for understanding fundamental concepts of drug structure–activity relationships in a medicinal chemistry course. The relevant molecular features of antimetabolite drugs are investigated by three-dimensional visualization, their physical properties measured, and the molecular interaction pattern on target macromolecules illustrated by antineoplastic drugs. This approach provides a computing and graphic tool to teach important aspects of biological molecules and drugs and the correlation of their structures and pharmacological actions. It is intended that students improve their perception and understanding of the molecular recognition process and predict molecular properties by handling computer graphics and databases.
Supplement
Tutorials of Molecular Modeling Pro and Protein Explorer to perform the described exercises are available.
*  Contents JCE2005p0588W.doc (Microsoft Word)
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JCE2005p0588W.zip
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*  Citation
 Carvalho, Ivone; Borges, Áurea D.L.; Bernardes, Lílian S.C. J. Chem. Educ. 2005 82 588.
*  Keywords
 Drugs / Pharmaceuticals; Medicinal Chemistry; Molecular Modeling / Dynamics; Molecular Properties / Structure; Molecular Recognition
*  History
 Created:
Last Updated:		 March 4, 2005
March 14, 2005
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