■寨卡病毒(ZIKV)感染已成为全球健康威胁。因果推理是寨卡病毒感染与新生儿小头畸形和成人格林-巴利综合征的发展有关。没有临床批准的ZIKV抗病毒治疗,开发针对该病毒的潜在抑制剂的需求至关重要。在这项研究中,我们旨在从木瓜(CaricapapayaL.)中筛选针对ZIKVNS5蛋白域的植物化学物质。
■使用AutoDockVina对来自在线数据库(IMPACT)的大约193种植物化学物质进行针对NS5-MTase蛋白结构域(5WXB)和-RdRp结构域(5U04)的分子对接。
■我们的结果表明,β-谷甾醇,Carpaine,紫黄质,假性碳漆,Δ7-avenasterols,芦丁,顺式-β-胡萝卜素对两个蛋白质结构域的结合亲和力最高,β-谷甾醇具有最有利的结合能。此外,ADMET分析表明,所选化合物具有良好的药代动力学特性并且无毒。
■我们的研究结果表明,木瓜衍生的植物化学物质可能是开发抗ZIKV抗病毒药物的潜在候选者。然而,需要使用细胞系和体内模型进行进一步的实验研究,以验证其有效性和安全性.
UNASSIGNED: The Zika virus (ZIKV) infection has emerged as a global health threat. The causal reasoning is that Zika infection is linked to the development of microcephaly in newborns and Guillain-Barré syndrome in adults. With no clinically approved antiviral treatment for ZIKV, the need for the development of potential inhibitors against the virus is essential. In this study, we aimed to screen phytochemicals from papaya ( Carica papaya L.) against NS5 protein domains of ZIKV.
UNASSIGNED: Approximately 193 phytochemicals from an online database (IMPACT) were subjected to molecular docking using AutoDock Vina against the NS5-MTase protein domain (5WXB) and -RdRp domain (5U04).
UNASSIGNED: Our results showed that β-sitosterol, carpaine, violaxanthin, pseudocarpaine, Δ7-avenasterols, Rutin, and cis-β-carotene had the highest binding affinity to both protein domains, with β-sitosterol having the most favorable binding energy. Furthermore, ADMET analysis revealed that selected compounds had good pharmacokinetic properties and were nontoxic.
UNASSIGNED: Our findings suggest that papaya-derived phytochemicals could be potential candidates for developing antiviral drugs against ZIKV. However, further experimental studies using cell lines and in vivo models are needed to validate their efficacy and safety.