Exploring the Therapeutic Potential of Cordyceps Mushroom on SARS-CoV-2 Using Virtual Screening against Mpro and In Vitro Validation of Cordycepin.

IF 2.5 4区 生物学 Q3 BIOTECHNOLOGY & APPLIED MICROBIOLOGY
Mohammad Hassan Baig, Ayman Turk, Preeti Vishwakarma, Yun Seong Jo, Jae-June Dong, Dae Hee Lee, Young Guk Kim, Mi Kyeong Lee, Jae-Yong Cho
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Abstract

Pathogenic coronavirus, including COVID-19, threatens human health, and there have been strong demands for efficient therapeutics. Cordyceps militaris is a medicinal mushroom that has long been used for immune enhancement, anticancer, and antiviral effects. Therefore, the inhibitory potentials of constituents of C. militaris against COVID-19 were analyzed using various virtual screening analyses. Among ten constituents of C. militaris, cordycepin, the major component, and 3'-deoxyuridine and 2'-O-methyl-adenosine showed strong binding affinity to Mpro, a potential target for COVID-19 therapeutics. Considering the structure-activity relationship, nucleosides having deoxyribose and methoxyribose moiety are important for the affinity to Mpro. Cordycepin is also bound to Mpro mutants, and the binding mechanisms between cordycepin and Mpro were investigated further by MD simulation and MM/PBSA analysis. Principal component analysis also confirmed the conformational change of Mpro by cordycepin, which inhibits the function of Mpro. In vitro, the efficacy of cordycepin was measured using Vero cells infected with SARS-CoV-2, which showed excellent inhibition with an IC50 value of 29 μM. Conclusively, the constituents of C. militaris are expected to inhibit SARS-CoV-2 replication through binding to Mpro. Therefore, C. militaris can be an essential therapeutic for coronavirus through the synergistic effect of its constituents.

利用针对 Mpro 的虚拟筛选和虫草素的体外验证,探索冬虫夏草蘑菇对 SARS-CoV-2 的治疗潜力。
包括COVID-19在内的致病性冠状病毒威胁着人类健康,对有效治疗方法的需求非常强烈。蛹虫草是一种药用蘑菇,长期以来一直用于增强免疫,抗癌和抗病毒作用。因此,采用多种虚拟筛选分析方法,分析了军性假单胞菌各成分对COVID-19的抑制潜力。蛹虫草的主要成分虫草素、3′-脱氧尿苷和2′- o -甲基腺苷与Mpro具有较强的结合亲和力,Mpro是新冠病毒治疗的潜在靶点。考虑到结构-活性关系,具有脱氧核糖和甲氧基核糖片段的核苷对Mpro的亲和力是重要的。虫草素也与Mpro突变体结合,通过MD模拟和MM/PBSA分析进一步探讨了虫草素与Mpro的结合机制。主成分分析也证实了虫草素对Mpro的构象改变,抑制了Mpro的功能。体外利用感染SARS-CoV-2的Vero细胞检测虫草素的抑菌效果,显示出良好的抑制作用,IC50值为29 μM。综上所述,预计军状芽孢杆菌的成分通过与Mpro结合来抑制SARS-CoV-2的复制。因此,军伞草可以通过其成分的协同作用成为治疗冠状病毒的重要药物。
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来源期刊
Journal of microbiology and biotechnology
Journal of microbiology and biotechnology BIOTECHNOLOGY & APPLIED MICROBIOLOGY-MICROBIOLOGY
CiteScore
5.50
自引率
3.60%
发文量
151
审稿时长
2 months
期刊介绍: The Journal of Microbiology and Biotechnology (JMB) is a monthly international journal devoted to the advancement and dissemination of scientific knowledge pertaining to microbiology, biotechnology, and related academic disciplines. It covers various scientific and technological aspects of Molecular and Cellular Microbiology, Environmental Microbiology and Biotechnology, Food Biotechnology, and Biotechnology and Bioengineering (subcategories are listed below). Launched in March 1991, the JMB is published by the Korean Society for Microbiology and Biotechnology (KMB) and distributed worldwide.
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