College of Public Health Sciences, Chulalongkorn University, Bangkok, 10330, Thailand.
Natural Products for Neuroprotection and Anti-Ageing Research Unit, Chulalongkorn University, Bangkok, 10330, Thailand.
F1000Res. 2024 Jun 25;12:655. doi: 10.12688/f1000research.134956.2. eCollection 2023.
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 ( ) against NS5 protein domains of ZIKV.
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).
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.
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 models are needed to validate their efficacy and safety.
寨卡病毒（ZIKV）感染已成为全球健康威胁。因果关系是寨卡病毒感染与新生儿小头畸形和成人吉兰-巴雷综合征的发展有关。由于没有针对 ZIKV 的临床批准的抗病毒治疗方法，因此开发针对该病毒的潜在抑制剂是必要的。在这项研究中，我们旨在筛选番木瓜中的植物化学物质，以对抗 ZIKV 的 NS5 蛋白结构域。
使用 AutoDock Vina 对来自在线数据库（IMPACT）的大约 193 种植物化学物质进行分子对接，以针对 NS5-MTase 蛋白结构域（5WXB）和 -RdRp 结构域（5U04）进行对接。
我们的结果表明，β-谷甾醇、卡巴因、叶黄素、伪卡巴因、Δ7-avenasterols、芦丁和顺式-β-胡萝卜素对两个蛋白结构域都具有最高的结合亲和力，其中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且无毒。
我们的研究结果表明，番木瓜来源的植物化学物质可能是开发针对 ZIKV 的抗病毒药物的潜在候选药物。然而，需要使用细胞系和动物模型进行进一步的实验研究，以验证其疗效和安全性。
