Since 2015, widespread Zika virus outbreaks in Central and South America have caused increases in microcephaly cases, and this acute problem requires urgent attention. We employed molecular dynamics and Gaussian accelerated molecular dynamics techniques to investigate the structure of Zika NS5 protein with S-adenosyl-L-homocysteine (SAH) and an RNA analogue, namely 7-methylguanosine 5'-triphosphate (m7GTP). For the binding motif of Zika virus NS5 protein and SAH, we suggest that the four Zika NS5 substructures (residue orders: 101-112, 54-86, 127-136 and 146-161) and the residues (Ser56, Gly81, Arg84, Trp87, Thr104, Gly106, Gly107, His110, Asp146, Ile147, and Gly148) might be responsible for the selectivity of the new Zika virus drugs. For the binding motif of Zika NS5 protein and m7GTP, we suggest that the three Zika NS5 substructures (residue orders: 11-31, 146-161 and 207-218) and the residues (Asn17, Phe24, Lys28, Lys29, Ser150, Arg213, and Ser215) might be responsible for the selectivity of the new Zika virus drugs.

中文翻译：

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分子动力学模拟研究对与SAH和RNA类似物结合的Zika病毒NS5甲基转移酶进行了解码。

自2015年以来，中美洲和南美洲广泛的寨卡病毒暴发已导致小头畸形病例增加，这一急性问题需要紧急关注。我们使用分子动力学和高斯加速分子动力学技术研究了带有S-腺苷-L-高半胱氨酸（SAH）和RNA类似物即7-甲基鸟苷5'-三磷酸（m7GTP）的Zika NS5蛋白的结构。对于寨卡病毒NS5蛋白和SAH的结合基序，我们建议使用四个寨卡NS5亚结构（残基顺序：101-112、54-86、127-136和146-161）和残基（Ser56，Gly81，Arg84， Trp87，Thr104，Gly106，Gly107，His110，Asp146，Ile147和Gly148）可能是导致寨卡病毒新药选择性的原因。对于Zika NS5蛋白和m7GTP的结合基序，