Docking Techniques in Toxicology: An Overview

(E-pub Ahead of Print)

Author(s): Meenakshi Gupta, Ruchika Sharma, Anoop Kumar*.

Journal Name: Current Bioinformatics

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Variety of environmental toxicants such as heavy metals, pesticides, organic chemicals, etc. produces harmful effects in our living systems. In literature, various reports have indicated detrimental effects of toxicants such as immunotoxicity, cardiotoxicity, nephrotoxicity etc. Experimental animals are generally used to investigate the safety profile of environmental chemicals but unfortunately, animal experimentation is associated with lots of limitations. Thus, there is an on-going interest in the development of alternative methods of toxicological evaluations that requires less number of animals. Docking study is an alternative approach for predicting the energetically favourable binding conformations of ligands in the active site cavity of particular receptor. These techniques can also be used to check interactions of environmental toxicant towards biological targets. Variety of user friendly softwares are available in the market for molecular docking but very less number of toxicologists use these techniques in the field of toxicology. Thus, there is a need of better understanding of these techniques among toxicological scientists. In this review, we have tried to summarize fundamental concepts of docking in context of its role in toxicology. Further, these techniques are how much promising is also discussed.

Keywords: Environmental chemicals; Docking study; Doc Score; Toxicology

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1574893614666191003125540
Price: $95