version date: 1 December 2006 EXERCISEⅢ4 MEDICINAL CHEMISTRY AND MOLECULAR MODELING: AN INTEGRATION FOR THE TEACHING OF DRUG STRUCTURE-ACTIVITY RELATIONSHIP AND THE MOLECULAR BASIS OF DRUG ACTION Ivone Carvalho*, Aurea D. L. borges, and Lilian S.C. Bernardes Faculdade de ciencias Farmaceuticas de ribeirao preto, Universidade de sao paulo, Av. do cafe s/n, Monte Alegre, Ribeirao Preto- SP, 14040-903, Brazil E-mail: carmona@usp.br 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 3D visualization, their physical properties measured, and the molecular interaction pattern on target macromolecules illustrated by antineoplastic drugs. This approach became a high-quality computing and graphic tool to teach important aspects of biological molecules and drugs and the correlation of their structures and pharmacological actions. The students improve their perception and understanding of the molecular recognition process and may predict molecular properties by handling computer graphics and databases Keywords: molecular modeling; medicinal chemistry; drugs; molecular properties; molecular recognition Modern molecular modeling techniques are a remarkable tool in the search for potential novel therapeutic agents, by helping us to understand and predict the behavior of molecular systems. The powerful modeling components, including molecular graphics, computational chemistry, molecular database, and statistical modeling(QSAr) have assumed an important role in the development and optimization of leading compounds. Moreover, current formation on the proteins 3D structure and functions opens up the possibility of understanding the relevant molecular interactions between a ligand and a target <www.iupac.org/publications/cd/medicinalchemistry1 EXERCISE III.4 MEDICINAL CHEMISTRY AND MOLECULAR MODELING: AN INTEGRATION FOR THE TEACHING OF 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, Av. do Café s/n, Monte Alegre, Ribeirão Preto – SP,14040-903, Brazil E-mail: carronal@usp.br 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 3D visualization, their physical properties measured, and the molecular interaction pattern on target macromolecules illustrated by antineoplastic drugs. This approach became a high-quality computing and graphic tool to teach important aspects of biological molecules and drugs and the correlation of their structures and pharmacological actions. The students improve their perception and understanding of the molecular recognition process and may predict molecular properties by handling computer graphics and databases. Keywords: molecular modeling; medicinal chemistry; drugs; molecular properties; molecular recognition. Modern molecular modeling techniques are a remarkable tool in the search for potential novel therapeutic agents, by helping us to understand and predict the behavior of molecular systems. The powerful modeling components, including molecular graphics, computational chemistry, molecular database, and statistical modeling (QSAR) have assumed an important role in the development and optimization of leading compounds. Moreover, current information on the protein’s 3D structure and functions opens up the possibility of understanding the relevant molecular interactions between a ligand and a target <www.iupac.org/publications/cd/medicinal_chemistry/> version date: 1 December 2006