(2E,2 ' e) -2,2 ' -(丙烷-1,2-二乙基)双(n -甲基肼碳硫酰胺)与SARS-CoV主蛋白酶的合成、NMR研究及结合作用

Periyasamy Sellam, Sundaram Manjunathan, Srinivasan Vasanth Kumar, K. Chithra
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引用次数: 0

摘要

氯喹衍生物是2020年针对冠状病毒大流行测试的药物之一,它们似乎是有效的。本研究通过1-Click对接,假设(2E, 2E)-2,2 ' -(丙烷-1,2-二乙基)- (Nmethylhydrazinecarbothioamide)(PMTSC)可能是治疗COVID-19的抗病毒药物。通过丙酮醛与n -甲基硫脲缩合反应合成了化合物PMTSC。合成的PMTSC经元素分析和核磁共振谱研究证实。PMTSC与SARS-CoV主要蛋白酶(PDB代码:2GZ7和2GZ8)进行了结合相互作用。对接结果显示出良好的结合能和相互作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis, NMR Studies and Binding Interactions of (2E,2′E)-2,2′-(Propane-1,2- diylidene)bis(N-methylhydrazinecarbothio-amide) with SARS-CoV Main Protease
Chloroquine derivatives were one of the medications tested against the coronavirus pandemic in 2020 and they appeared to be effective. In this present work, (2E,2′E)-2,2′-(propane-1,2-diylidene)bis(Nmethylhydrazinecarbothioamide) (PMTSC) has been postulated as a possible antiviral for the treatment of COVID-19 by using 1-Click docking. Compound PMTSC has been synthesized by the condensation reaction between pyruvaldehyde and N-methylthiosemicarbazide. The synthesized PMTSC was confirmed by elemental analysis and NMR spectral study. The binding interaction of PMTSC has been performed with SARS-CoV main protease (PDB code: 2GZ7 and 2GZ8). The docking results showed good binding energies and interactions.
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