Zika and dengue virus are flaviviruses which with the passage of time have become a serious challenge affecting millions of people around the world. To lessen the impact of these viral infections globally and to combat these virus-associated epidemics in the future, new medical findings and pharmacological approaches are needed. The phytochemicals extracted from a variety of various plants consist of amazing medicinal properties and can be used in the production of novel anti-viral drugs. The two domains of NS5 protein (NS5 MTase and NS5 RdRp) can be targeted in the clinical trials to produce effective novel inhibitors against Zika and dengue fever. Herein, we aim at using a wide variety of phytochemicals ( n = 2035) as inhibitors against NS5 protein from DENV and ZIKV. A bsorption, d istribution, m etabolism, e xcretion, and t oxicity (ADMET) properties of the selected compounds were studied to evaluate the pharmacological characteristics. Molecular docking was carried out to determine the binding properties of these ligands with NS5 protein and reactivity was analyzed using molecular orbital energy descriptors. A total of 108 compounds were found suitable in ADMET and from 108 compounds, 35 compounds with the highest in the case of NS5 MTase from ZIKV and DENV were selected. While for NS5 RdRp, 29 compounds were selected. Those compounds, which exhibited remarkable binding affinities values against the proteins of both the ZIKV and 4 serotypes of DENV simultaneously, were predominantly selected in this study. It is concluded that these compounds can be used in clinical trials for the production of a mutual anti-viral drug against both DENV and ZIKV.

中文翻译：

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通过 CADD 协议鉴定针对两种主要黄病毒病原体的新型抑制候选物：对来自 ZIKV 和 DENV 的 NS5 的植物化学结合、反应性和药代动力学进行计算机分析

寨卡病毒和登革热病毒是黄病毒，随着时间的推移，它们已成为影响全世界数百万人的严重挑战。为了在全球范围内减轻这些病毒感染的影响并在未来对抗这些与病毒相关的流行病，需要新的医学发现和药理学方法。从各种植物中提取的植物化学物质具有惊人的药用价值，可用于生产新型抗病毒药物。NS5 蛋白的两个结构域（NS5 MTase 和 NS5 RdRp）可以在临床试验中成为靶向，以生产针对寨卡病毒和登革热的有效新型抑制剂。在此，我们的目标是使用多种植物化学物质 (n = 2035) 作为来自 DENV 和 ZIKV 的 NS5 蛋白的抑制剂。吸收、分布、代谢、排泄、研究了所选化合物的毒性和毒性 (ADMET) 特性，以评估药理特性。进行分子对接以确定这些配体与 NS5 蛋白的结合特性，并使用分子轨道能量描述符分析反应性。共发现 108 种化合物适用于 ADMET，并从 108 种化合物中选择了 35 种化合物，其中在来自 ZIKV 和 DENV 的 NS5 MTase 的情况下最高。而对于 NS5 RdRp，则选择了 29 种化合物。在本研究中主要选择了那些同时对 ZIKV 和 4 种 DENV 血清型的蛋白质表现出显着结合亲和力值的化合物。得出的结论是，这些化合物可用于临床试验，用于生产针对 DENV 和 ZIKV 的互抗病毒药物。