Role of Protein Structure in Drug Discovery

Authors: Rosalin Bonetta, Jean-Paul Ebejer, Brandon Seychell, Marita Vella, Thérèse Hunter, Gary J. Hunter

Corresponding: Gary J. Hunter (

Keywords: Protein Structure, X-ray crystallography, Molecular Dynamics Simulations, Drug design


Issue: Xjenza Online Vol. 4 Iss. 2 - December 2016

Many pharmaceuticals currently available were discovered either during the screening of natural of synthetic product libraries or by serendipitous observation. Such a random" approach entails testing numerous compounds and developing countless highthroughput screening assays. On the other hand, a rational" approach involves the structure-based route to drug discovery, where the structure of a target protein is determined. Hypothetical ligands may be predicted by molecular modelling, while movement of a molecule may be predicted by Molecular Dynamics Simulations prior to synthetic chemical synthesis of a particular molecule. Here, we will be discussing protein structure-based approaches to drug discovery.

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