设计、合成和对接研究文拉法辛衍生物作为 SARS-CoV-2 主蛋白酶抑制剂。
Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor.
机构信息
Revarthak Biopharma Pvt. Ltd., Mulkhed Road, Ghotawade, Pune, 412115, Maharashtra, India.
Department of Chemistry, Cooch Behar Panchanan Barma University, Panchanan Nagar, Cooch Behar, 736101, West Bengal, India.
出版信息
Daru. 2022 Jun;30(1):139-152. doi: 10.1007/s40199-022-00441-z. Epub 2022 May 4.
PURPOSE
Vortioxetine an anti-depressant FDA-drug recently reported showing better in vitro efficacy against SARS-CoV-2.
METHODS
In this study, we have synthesized ten new derivatives having alkenes, alkynes, benzyl, aryl, and mixed carbamate at the N-terminal of vortioxetine. Then the binding energy and interactions with the crucial amino acid residues in the binding pocket of main protease (M) of SARS-CoV-2, of reported and ten newly synthesized vortioxetine derivatives (total thirty-one) in comparison with remdesivir are analyzed and presented in this paper.
RESULTS
Based on the docking scores predicted by ADV and AD, most vortioxetine derivatives showed better binding efficiency towards M of SARS-CoV-2 in comparison with remdesivir (an EUA approved drug against SARS-CoV-2 M) and vortioxetine.
CONCLUSION
This study shows that some vortioxetine derivatives can be developed into promising drugs for COVID-19 treatment.
目的
文拉法辛是一种抗抑郁药，最近有报道称其在体外对 SARS-CoV-2 具有更好的疗效。
方法
在这项研究中，我们合成了十个具有烯烃、炔烃、苄基、芳基和混合氨基甲酸酯的文拉法辛衍生物。然后，我们分析了报告的和十个新合成的文拉法辛衍生物（总共三十一个）与瑞德西韦与 SARS-CoV-2 主要蛋白酶（M）结合口袋中关键氨基酸残基的结合能和相互作用，并在本文中进行了阐述。
结果
根据 ADV 和 AD 预测的对接分数，与瑞德西韦（一种获得 EUA 批准用于治疗 SARS-CoV-2 M 的药物）和文拉法辛相比，大多数文拉法辛衍生物对 SARS-CoV-2 M 的结合效率更高。
结论
这项研究表明，一些文拉法辛衍生物可以开发成治疗 COVID-19 的有前途的药物。
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