Docking Techniques in Toxicology: An Overview

A variety of environmental toxicants such as heavy metals, pesticides, organic chemicals, etc produce harmful effects in our living systems. In the literature, various reports have indicated the detrimental effects of toxicants such as immunotoxicity, cardiotoxicity, nephrotoxicity, etc. Experimental animals are generally used to investigate the safety profile of environmental chemicals, but research on animals has some limitations. Thus, there is a need for alternative approaches. Docking study is one of the alternate techniques which predict the binding affinity of molecules in the active site of a particular receptor without using animals. These techniques can also be used to check the interactions of environmental toxicants towards biological targets. Varieties of user-friendly software are available in the market for molecular docking, but very few toxicologists use these techniques in the field of toxicology. To increase the use of these techniques in the field of toxicology, understanding of basic concepts of these techniques is required among toxicological scientists. This article has summarized the fundamental concepts of docking in the context of its role in toxicology. Furthermore, these promising techniques are also discussed in this study.