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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.

DOI:10.1007/s40199-022-00441-z
PMID:35508799
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9067898/
Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/813706caeae7/40199_2022_441_Fig6a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/25619470f8ed/40199_2022_441_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/b26422a501d8/40199_2022_441_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/c6e6d42a2153/40199_2022_441_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/5f15294279be/40199_2022_441_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/e3a8dee1fab9/40199_2022_441_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/813706caeae7/40199_2022_441_Fig6a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/25619470f8ed/40199_2022_441_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/b26422a501d8/40199_2022_441_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/c6e6d42a2153/40199_2022_441_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/5f15294279be/40199_2022_441_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/e3a8dee1fab9/40199_2022_441_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ca8/9114205/813706caeae7/40199_2022_441_Fig6a_HTML.jpg

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本文引用的文献

1
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RSC Adv. 2020 Nov 4;10(66):40264-40275. doi: 10.1039/d0ra06038k. eCollection 2020 Nov 2.
2
Bis-indolylation of aldehydes and ketones using silica-supported FeCl: molecular docking studies of bisindoles by targeting SARS-CoV-2 main protease binding sites.使用二氧化硅负载的FeCl3对醛和酮进行双吲哚化反应：通过靶向SARS-CoV-2主要蛋白酶结合位点对双吲哚进行分子对接研究。
RSC Adv. 2021 Sep 16;11(49):30827-30839. doi: 10.1039/d1ra05679d. eCollection 2021 Sep 14.
3
作为潜在的COVID-19和COX抑制剂的紫铆素合成杂化物的研究：合成、光谱分析、密度泛函理论计算和分子对接研究。
J Mol Struct. 2023 Feb 5;1273:134356. doi: 10.1016/j.molstruc.2022.134356. Epub 2022 Oct 17.
4
Corticosteroids: A boon or bane for COVID-19 patients?皮质类固醇：对 COVID-19 患者是福还是祸？
Steroids. 2022 Dec;188:109102. doi: 10.1016/j.steroids.2022.109102. Epub 2022 Aug 24.
Vortioxetine Derivatives with Amino Acid as Promoiety: Synthesis, Activity, Stability and Preliminary Pharmacokinetic Study.
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J Pharm Sci. 2021 Aug;110(8):3011-3019. doi: 10.1016/j.xphs.2021.04.011. Epub 2021 Apr 21.
4
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Br J Pharmacol. 2021 Jun;178(11):2339-2350. doi: 10.1111/bph.15418. Epub 2021 Apr 6.
5
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6
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J Biomol Struct Dyn. 2022 Oct;40(16):7517-7534. doi: 10.1080/07391102.2021.1898475. Epub 2021 Mar 15.
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Front Pharmacol. 2021 Feb 5;11:609592. doi: 10.3389/fphar.2020.609592. eCollection 2020.
8
An update review of emerging small-molecule therapeutic options for COVID-19.新冠病毒小分子治疗药物的最新研究进展综述。
Biomed Pharmacother. 2021 May;137:111313. doi: 10.1016/j.biopha.2021.111313. Epub 2021 Feb 3.
9
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Commun Biol. 2021 Jan 20;4(1):93. doi: 10.1038/s42003-020-01577-x.
10
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Mini Rev Med Chem. 2021;21(9):1123-1143. doi: 10.2174/1389557521666201222145842.