Zika virus (ZIKV) is one of the mosquito borne flavivirus with several outbreaks in past few years in tropical and subtropical regions. The non-structural proteins of flaviviruses are suitable active targets for inhibitory drugs due to their role in pathogenicity. In ZIKV, the non-structural protein 5 (NS5) RNA-Dependent RNA polymerase replicates its genome. Here we have performed virtual screening to identify suitable ligands that can potentially halt the ZIKV NS5 RNA dependent RNA polymerase (RdRp). During this process, we searched and screened a library of ligands against ZIKV NS5 RdRp. The selected ligands with significant binding energy and ligand-receptor interactions were further processed. Among the selected docked conformations, top five was further optimized at atomic level using molecular dynamic simulations followed by binding free energy calculations. The interactions of ligands with the target structure of ZIKV RdRp revealed that they form strong bonds within the active sites of the receptor molecule. The efficacy of these drugs against ZIKV can be further analyzed through in-vitro and in-vivo studies.

寨卡病毒（ZIKV）是一种蚊媒黄病毒，过去几年在热带和亚热带地区多次爆发。黄病毒的非结构蛋白由于其致病性的作用而成为抑制药物的合适活性靶点。在 ZIKV 中，非结构蛋白 5 (NS5) RNA 依赖性 RNA 聚合酶复制其基因组。在这里，我们进行了虚拟筛选，以确定可能终止 ZIKV NS5 RNA 依赖性 RNA 聚合酶 (RdRp) 的合适配体。在此过程中，我们搜索并筛选了 ZIKV NS5 RdRp 的配体库。所选择的具有显着结合能和配体-受体相互作用的配体被进一步处理。在选定的对接构象中，使用分子动力学模拟和结合自由能计算在原子水平上进一步优化了前五个构象。配体与 ZIKV RdRp 靶结构的相互作用表明，它们在受体分子的活性位点内形成牢固的键。这些药物对抗 ZIKV 的功效可以通过体外和体内研究进一步分析。