Abstract

MOLECULAR DOCKING STUDIES - AN OVERVIEW

Venkateshan N.* and Selvakumar D.

ABSTRACT

The process of finding novel leads for a new target is the most important and undoubtedly one of the most crucial steps in identifying a drug and its development program. Most drugs act at a specific site such as an enzyme or receptor. Compounds with similar structures often tend to have similar pharmacological activity. However, they usually exhibit differences in potency, unwanted side effects and in some cases different activities. The study of the structure-activity relationships of a lead compound and its analogues can be used to determine the parts of the structure of the lead that are responsible for its biological activity. Molecular-docking methodologies ultimately seek to predict (or often retrospectively reproduce) the best mode by which a given compound will fit into a binding site of a macro-molecular target and it has caught the attention of many pharmaceutical and biotechnology companies eager to discover novel chemical entities.

Keywords: enzyme, receptor, Molecular-docking.