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合成、抗病毒、DFT 和分子对接研究新型 1,2,4-三嗪核苷作为潜在的生物活性化合物。

Synthesis, antiviral, DFT and molecular docking studies of some novel 1,2,4-triazine nucleosides as potential bioactive compounds.

机构信息

Department of Chemistry, Faculty of Science, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt.

Department of Chemistry, Faculty of Science, Tanta University, Tanta, 31527, Egypt.

出版信息

Carbohydr Res. 2021 Feb;500:108246. doi: 10.1016/j.carres.2021.108246. Epub 2021 Jan 22.

DOI:10.1016/j.carres.2021.108246
PMID:33516074
Abstract

A novel series of nucleosides with potential antiviral activity have been synthesized and characterized using IR, MS, 1D NMR and 2D NMR data. The antiviral activity of the synthesized compounds was assessed against the Coxsackie B virus and Hepatitis A virus (HAV-10). The results revealed that compound 6 is equipotent to the standard drug Ribavirin against HAV-10. Also, some computational studies, such as the prediction of pharmacokinetic properties, toxicity, and bioactivity, have been done.

摘要

已经合成了一系列具有潜在抗病毒活性的新型核苷,并通过红外光谱(IR)、质谱(MS)、一维核磁共振(1D NMR)和二维核磁共振(2D NMR)数据对其进行了表征。评估了合成化合物对柯萨奇 B 病毒和甲型肝炎病毒(HAV-10)的抗病毒活性。结果表明,化合物 6 对 HAV-10 的活性与标准药物利巴韦林相当。此外,还进行了一些计算研究,例如药代动力学性质、毒性和生物活性的预测。

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