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.

各种环境毒物，例如重金属，农药，有机化学物质等，会对我们的生活系统产生有害影响。在文献中，各种报道表明毒物的有害作用，例如免疫毒性，心脏毒性，肾毒性等。通常使用实验动物来研究环境化学物质的安全性，但是对动物的研究存在一些局限性。因此，需要替代方法。对接研究是在不使用动物的情况下预测特定受体活性位点上分子结合亲和力的另一种技术。这些技术还可用于检查环境毒物与生物目标的相互作用。市场上提供了各种用户友好的软件，用于分子对接，但是很少有毒理学家在毒理学领域使用这些技术。为了增加在毒理学领域中使用这些技术，毒理学科学家需要了解这些技术的基本概念。本文概述了对接在毒理学中的作用的基本概念。此外，本研究还讨论了这些有前途的技术。