Basic Principles of Drug Design I-Drug Molecules: Structure and Properties

Abstract

Abstract Most drugs are molecules, but most molecules are not drugs. Every year, millions of new molecules are prepared, but only a very small fraction of these are ever considered as possible drug candidates. A chemical compound must possess certain characteristics if it is to cross the hurdle from being an organic molecule to becoming a drug molecule. Medicinal chemistry is the applied science that is focused on the design (or discovery) of new chemical entities (NCEs) and their optimization and development as useful drug molecules for the treatment of disease processes. In achieving this mandate, the medicinal chemist must design and synthesize new molecules, ascertain how they interact with biological macromolecules (such as proteins or nucleic acids), elucidate the relationship between their structure and biological activities, determine their absorption and distribution throughout the body, and evaluate their metabolic transformations. Not surprisingly, medicinal chemistry is multidisciplinary, drawing on theoretical chemistry, organic chemistry, analytical chemistry, molecular biology, pharmacology, and biochemistry. Despite these complexities, medicinal chemistry has a clear “bottom line”— the design and discovery of drug molecules.