Bioinformatics Infrastructure Facility Centre, Queen Marys College (Aut), Chennai, India; Department of Industrial Biotechnology, Bharath Institute of Higher Education and Research, Chennai, India.
Department of Biotechnology, Instituto Nacional de Investigación y Tecnología Agraria y Alimentaria (INIA), Madrid, Spain.
Microb Pathog. 2020 Dec;149:104540. doi: 10.1016/j.micpath.2020.104540. Epub 2020 Oct 9.
Zika virus (ZIKV), a recently emerged pathogen of the genus flavivirus causes Guillain-Barré syndrome and microcephaly in fetus and newborns . 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.
寨卡病毒（ZIKV）是黄病毒属的一种新兴病原体，可导致胎儿和新生儿格林-巴利综合征和小头畸形。迄今为止，尚无许可疫苗或批准药物可用于治疗 ZIKV 感染。因此，在这项研究中，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，还进行了计算机 ADMET 和密度泛函理论研究，以保留最终命中化合物。进一步的，鉴定出的 4 种化合物（刺五加苷 B、新穿心莲内酯、芹菜素和积雪草酸）进行了体外细胞毒性和抗 ZIKV 活性测试。除了积雪草酸外，其他三种化合物在非细胞毒性浓度下均可降低 ZIKV 感染。因此，这项研究鼓励筛选更多针对 ZIKV 可用药靶标的植物化学物质，以鉴定新的有前途的药物候选物。
