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.
Keywords: Environmental chemicals, docking study, doc score, toxicology, pesticides, organic chemicals.
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