Medicinal Chemistry and Molecular Modeling: An Integration To Teach Drug Structure–Activity Relationship and the Molecular Basis of Drug Action

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.