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Infectious Diseases and Therapy

Infectious Diseases and Therapy

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Computational and Experimental Studies Reveal That Thymoquinone Blocks the Entry of Coronaviruses Into In Vitro Cells

Published:1 March 2021 DOI: 10.1007/s40121-021-00400-2 PMID: 33532909
Huan Xu, Bing Liu, Zhen Xiao, Meiling Zhou, Lin Ge, Fan Jia, Yanling Liu, Hongshan Jin, Xiuliang Zhu, Jian Gao, Javed Akhtar, Bai Xiang, Ke Tan, Guanyu Wang

Abstract

Introduction: Since December 2019, severe acute respiratory syndrome-related coronavirus-2 (SARS-CoV-2) has caused the coronavirus disease 2019 (COVID-19) pandemic in China and worldwide. New drugs for the treatment of COVID-19 are in urgent need. Considering the long development time for new drugs, the identification of promising inhibitors from FDA-approved drugs is an imperative and valuable strategy. Recent studies have shown that the S1 and S2 subunits of the spike protein of SARS-CoV-2 utilize human angiotensin-converting enzyme 2 (hACE2) as the receptor to infect human cells.

Methods: We combined molecular docking and surface plasmon resonance (SPR) to identify potential inhibitors for ACE2 from available commercial medicines. We also designed coronavirus pseudoparticles that contain the spike protein assembled onto green fluorescent protein or luciferase reporter gene-carrying vesicular stomatitis virus core particles.

Results: We found that thymoquinone, a phytochemical compound obtained from the plant Nigella sativa, is a potential drug candidate. SPR analysis confirmed the binding of thymoquinone to ACE2. We found that thymoquinone can inhibit SARS-CoV-2, SARS-CoV, and NL63 pseudoparticles infecting HEK293-ACE2 cells, with half-maximal inhibitory concentrations of 4.999, 7.598, and 6.019?μM, respectively. The SARS-CoV-2 pseudoparticle inhibition had half-maximal cytotoxic concentration of 35.100?μM and selection index?=?7.020.

Conclusion: Thymoquinone is a potential broad-spectrum inhibitor for the treatment of coronavirus infections.

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Procduct Name CAS Molecular Formula Supplier Price
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Glycyrrhizic acid 1405-86-3 C42H62O16 705 suppliers $10.00-$1110.00
Glycyrrhizic acid 1405-86-3 C42H62O16 705 suppliers $10.00-$1110.00
Hesperidin 520-26-3 - Inquiry
Hesperidin 520-26-3 - Inquiry
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