Zika virus (ZIKV), a recently emerged pathogen of the genus flavivirus causes Guillain-Barré syndrome and microcephaly in fetus and newborns from infected mothers. Until date, there are no licensed vaccine or approved drug to treat ZIKV infection. Thus, in this study, 5550 phytochemicals retrieved from various databases were subjected for molecular docking in Discovery studio V.4.0 against the ZIKV helicase protein and envelope protein domain III. In addition, in silico ADMET and Density function theory studies were performed to retain the final hit compounds. Further, four of the identified compounds (eleutheroside B, neoandrographolide, apigenin, and madecassic acid) were tested for in vitro cytotoxicity and antiviral activities against ZIKV. Except madecassic acid, the other three compounds reduced ZIKV infection at non-cytotoxic concentrations. Hence, this study encourages the screening of more phytochemicals against druggable targets of ZIKV to identify new promising drug candidates.

Zika病毒（ZIKV）是黄病毒的一种新近出现的病原体，可引起感染的母亲的胎儿和新生儿的Guillain-Barré综合征和小头畸形。迄今为止，尚无用于治疗ZIKV感染的许可疫苗或批准的药物。因此，在这项研究中，将从各种数据库中检索到的5550种植物化学物质在Discovery Studio V.4.0中针对ZIKV解旋酶蛋白和包膜蛋白结构域III进行了分子对接。此外，进行了计算机模拟ADMET和密度函数理论研究，以保留最终的命中化合物。此外，在体外测试了四种鉴定出的化合物（芥子甙B，新穿心莲内酯，芹菜素和马来酸）对ZIKV的细胞毒性和抗病毒活性。除没食子酸外，其他三种化合物均在非细胞毒性浓度下减少ZIKV感染。因此，这项研究鼓励针对ZIKV的可靶向药物筛选更多的植物化学物质，以鉴定出新的有希望的候选药物。