Annals of Clinical Trials and Vaccines Research

Structure Based Drug Designing

 Structure-based design begins with the assumption that a drug molecule exercises its biological activity by binding specifically to a target macromolecular receptor, usually protein. Consequently, this target protein's biological activity is modulated, and ideally this cycle leads to disease cure. A complete structural and chemical complementarity between ligand and receptor is a prerequisite for effective and selective binding of targets. The "structure-based design" strategy incorporates a range of methods for discovering and optimizing small molecule ligands that fit precisely into a depression on a protein surface where the protein 's actual function is normally performed. Binding the ligand precisely and with a high affinity modulates the protein 's activity. The design method begins with the details that can be derived from the binding pocket's shape and structure, estimates the properties that a putative ligand will possess in order to fit.  

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