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Dual inhibition of COVID-19 spike glycoprotein and main protease 3CLpro by Withanone from Withania somnifera

Chinese Herbal Medicines 2021年第3期13卷 359-369页

作者： Vishal Shivalingappa Patil Vrushabh B.Hupparage Ajay P.Malgi Sanjay H.Deshpande Sathgowda A.Patil Shamanand P.Mallapur Department of Pharmacology and Toxicology KLE College of PharmacyKLE Academy of Higher Education and Research(KAHER)Belagavi 590010India Regional Centre for Biotechnology NCR-Biotech Science ClusterFaridabad 121001India

Objective:To identify the safe and effective natural inhibitors of spike glycoprotein and main protease 3CLpro using potential natural antiviral compounds which are studied under various animal models and viral cell ***:First,compounds were retrieved from the Pub Chem database and predicted for their druggability using the Mol Soft web server,and compounds having drug-like property were predicted for major adverse drug reactions like cardiotoxicity,hepatotoxicity,arrhythmia,myocardial infarction,and nephrotoxicity using *** of nontoxic antiviral compounds with spike glycoprotein and main protease 3CLpro was performed using Auto Dock vina by PyRx 0.8 *** stability of compoundprotein interactions was checked by molecular dynamic(MD)simulation using Schrodinger Desmond ***:Based on the druggable and nontoxic profile,nine compounds were *** them,Withanone from Withania somnifera showed the highest binding affinity and best fit at active sites 1 of spike glycoprotein(glycosylation site)and main protease 3CLpro via interacting with active site amino acid residues before and after MD simulation at 50 ***,which may reduce the glycosylation of SARS-CoV-2 via interacting with Asn343 and inhibit viral ***:The current study reports Withanone as a non-toxic antiviral against SARS-CoV-2 and serve as a potential lead hit for further experimental validation.

关键词： antiviral COVID-19 docking dynamics main protease 3CLpro SARS-CoV-2 spike glycoprotein Withanone Withania somnifera(Linn.)Dunal

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Immunogenicity of the spike glycoprotein of Bat SARS-like Coronavirus

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Virologica Sinica 2010年第1期25卷 36-44页

作者： Yu-xuan HOU Cheng PENG Zheng-gang HAN Peng ZHOU Ji-guo CHEN Zheng-li SHI State Key Laboratory of Virology Wuhan Institute of Virology Chinese Academy of Sciences Wuhan 430071 China Department of Biological Sciences Mississippi State University Mississippi State MS 39762 USA

A group of SARS-like coronaviruses(SL-CoV)have been identified in horseshoe *** SL-CoVs and SARS-CoV share identical genome structure and high-level sequence similarity,SL-CoV does not bind to the same cellular receptor as for SARS-CoV and the N-terminus of the S proteins only share 64%amino acid identity,suggesting there are fundamental differences between these two groups of *** gain insight into the basis of this difference,we established a recombinant adenovirus system expressing the S protein from SL-CoV(rAd-Rp3-S)to investigate its immune *** results showed that immunized mice generated strong humoral immune responses against the SL-CoV S ***,a strong cellular immune response demonstrated by elevated IFN-γand IL-6 levels was also observed in these ***,the induced antibody from these mice had weaker cross-reaction with the SARS-CoV S protein,and did not neutralize HIV pseudotyped with SARS-CoV S *** results demonstrated that the immunogenicity of the SL-CoV S protein is distinct from that of SARS-CoV,which may cause the immunological differences between human SARS-CoV and bat ***,the recombinant virus could serve as a potential vaccine candidate against bat SL-CoV infection.

关键词： SARS coronavirus (SARS-CoV) SARS-like coronavirus (SL-CoV) spike glycoprotein Humoral immune response Cellular immune response

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Understanding neutralising antibodies against SARS-CoV-2 and theirimplications in clinical practice

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Military Medical Research 2022年第2期9卷 215-230页

作者： Natalie Yan-Lin Pang Alexander Shao-Rong Pang Vincent T.Chow De-Yun Wang Yong Loo Lin School of Medicine National University of SingaporeSingapore 119228Singapore Department of Microbiology and Immunology National University of SingaporeScience Drive 2Singapore 117545Singapore Infectious Diseases Translational Research Program Yong Loo Lin School of MedicineNational University of SingaporeSingapore 119228Singapore Department of Otolaryngology Yong Loo Lin School of MedicineNational University of Singapore1E Kent Ridge RoadSingapore 119228Singapore

Severe acute respiratory syndrome coronavirus (SARS-CoV-2) is a newly identified member of the coronavirus family that has caused the coronavirus disease 2019 (COVID-19) pandemic. This rapidly evolving and unrelenting SARS-CoV-2has disrupted the lives and livelihoods of millions worldwide. As of 23 August 2021, a total of 211,373,303 COVID-19cases have been confirmed globally with a death toll of 4,424,341. A strong understanding of the infection pathway of SARS-CoV-2, and how our immune system responds to the virus is highly pertinent for guiding the development and improvement of effective treatments. In this review, we discuss the current understanding of neutralising antibodies(NAbs) and their implications in clinical practice. The aspects include the pathophysiology of the immune response,particularly humoral adaptive immunity and the roles of NAbs from B cells in infection clearance. We summarise the onset and persistence of IgA, IgM and IgG antibodies, and we explore their roles in neutralising SARS-CoV-2, their persistence in convalescent individuals, and in reinfection. Furthermore, we also review the applications of neutralising antibodies in the clinical setting—from predictors of disease severity to serological testing to vaccinations, and finally in therapeutics such as convalescent plasma infusion.

关键词： Severe acute respiratory syndrome coronavirus Coronavirus disease 2019 Neutralising antibodies Persistence spike glycoprotein Receptor-binding domain B cells T cells Convalescent plasma

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Comparing the effects of three decoctions for coronavirus disease 2019 on severe acute respiratory syndrome coronavirus 2-related toll-like receptors-mediated inflammations

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Journal of Traditional Chinese Medicine 2023年第1期43卷 51-59页

作者： LI Ximeng KANG Yuan LI Wenjing LIU Zhuangzhuang XU Zhenlu ZHANG Xiaoyu CAI Runlan GAO Yuan QI Yun Department of Pharmacology and Toxicology Institute of Medicinal Plant DevelopmentChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing100193China

OBJECTIVE:To compare the anti-inflammatory effects of three decoctions for coronavirus disease 2019(COVID-19)[Qingfei Paidu Tang(清肺排毒汤),QF;Huashi Baidu Fang(化湿败毒方),HS;Xuanfei Baidu Fang(宣肺败毒方),XF]in parallelly experimental models by using severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)-related toll-like receptors(TLRs)ligands and its spike(S)protein as ***:RAW264.7 macrophages were used to investigate the effects of three decoctions on the inflammations induced by R848,poly(I:C),lipopolysaccharide(LPS),as well as SARS-CoV-2 S protein,in *** endotoxemia model was used for evaluating their anti-inflammatory actions in *** levels of monocyte chemoattractant protein-1(MCP-1),interleukin-6(IL-6),tumor necrosis factorα(TNF-α),and interferon-β(IFN-β)were determined by enzyme-linked immunosorbent ***:Three decoctions could decrease supernatant IL-6,MCP-1,nitric oxide(NO)and TNF-αto varying degrees in activated ***,they did not increase the level of antiviral cytokine IFN-βinduced by TLR3 and TLR4 ligands,but rather suppressed it,suggesting that externally administrated type I interferons(IFN-Is)may be needed for the severe COVID-19 cases characterized by deficient *** mouse endotoxemia model,all three decoctions could suppress serum pro-inflammatory cytokines,but only QF could relieve hypothermia and antagonize ***:Collectively,our study compared,for the first time,the effects of three decoctions on SARSCoV-2-related TLRs-mediated *** vitro,three decoctions exert similar suppressive effects on inflammatory cytokines induced by SARS-CoV-2-related TLRs ligands,as well as S *** vivo,QF possesses the strongest effects compared with HS and *** findings may provide not only experimental basis for the clinical use of three decoctions,but also a rationale for the combination therapy with IFN-Is.

关键词： COVID-19 toll-like receptors inflammation spike glycoprotein coronavirus Qingfei Paidu Huashi Baidu Xuanfei Baidu

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A broad perspective on COVID-19: a global pandemic and a focus on preventive medicine

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Traditional Medicine Research 2021年第2期6卷 11-28页

作者： Sundaravadivelu Sumathi Kandasamy Swathi Kanagaraj Suganya Balraj Sudha Arumugam Poornima Dharmalingam Hamsa Sampath Kumar Banupriya Department of Biochemistry Biotechnology and Bioinformatics Avinashilingam Institute for Home Science and Higher Education for WomenCoimbatore 641043India

Coronavirus 2019 has become a highly infectious disease caused by severe acute respiratory syndrome coronavirus-2,a strain of novel coronavirus,which challenges millions of global healthcare *** are sub-microscopic,single stranded positive sense RNA viruses that leads to multi organ dysfunction syndrome,severe acute and chronic respiratory distress syndrome and *** spike glycoprotein structure of the virus causes the viral protein to bind with the receptors on the lung and gut through angiotensin-converting enzyme *** some cases,the infected patients become hyper to the immune system because of the uncontrolled production of cytokines resulting in“cytokine storm”,a devastating consequence of coronavirus disease *** to the rapid mutant strain and infective nature of severe acute respiratory syndrome coronavirus-2,discovering a drug or developing a vaccine remains a global ***,some anti-viral agents,certain protease inhibitor drugs,non-steroidal inflammatory drugs and convalescent plasma treatment were *** containment and social distancing measures only aim at reducing the rate of new *** this view,we suggest certain traditional herbs and complementary and alternative medicine as a supporting public healthcare measure to boost the immune system and also may provide some lead to treat and prevent this infection.

关键词： Complementary and alternative medicine Cytokine storm Immune system SARS-CoV-2 spike glycoprotein

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Molecular Docking Study of the Binding Interaction of Hydroxychloroquine, Dexamethasone and Other Anti-Inflammatory Drugs with SARS-CoV-2 Protease and SARS-CoV-2 spikes glycoprotein

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Computational Molecular Bioscience 2021年第2期11卷 19-49页

作者： Kassim F. Adebambo Nadia Haji Department of Clinical Pharmaceutical and Biological Science University of Hertfordshire Hatfield England

Aims: The outbreak of the novel coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is still accountable for millions of deaths worldwide and declared as a global pandemic by the World Health Organisation. Despite efforts, there is still limited evidence available on a successful potent inhibitor with a low toxicity profile that can aid in the prevention and/or treatment of COVID-19. This study will focus on four main aspects: 1) screening 19 Food Drug and Administration (FDA) approved drugs using computational molecular docking;2) assessing drug toxicity profiles using biological data;3) recommending potential therapies against COVID-19 and 4) supplementing currently used therapies. Methods: 19 FDA approved drugs were investigated against the crystal structure of SARS-CoV-2 protease (6LU7) and SARS-CoV-2 glycoprotein (6VXX) using a computational molecular docking software, Molecular Operating Environment (MOE). Separately, on MOE, 6LU7 and 6VXX were loaded, prepared, and the binding pockets located. The drug’s canonical SMILES were imported, minimised, and docked on the prepared proteins using a search algorithm to establish the highest stability conformation. Drugs were ranked depending on binding properties and biological data to assess safety;steric clashes and voids in the binding site were also analysed. Results and discussion: Out of the nineteen (19) FDA approved drugs, 18 inhibited 6LU7 and 13 inhibited 6VXX. High-ranked drugs based on binding properties for 6LU7 were hydroxychloroquine, dexamethasone, naproxen, etoricoxib, and ibuprofen. For 6VXX were hydroxychloroquine, celecoxib, etoricoxib, meloxicam, and parecoxib. Considering safety profile, the top 3 drugs in descending order for 6LU7 were etoricoxib, naproxen and dexamethasone and for 6VXX were etoricoxib, meloxicam, and parecoxib. Compared to the literature, the results were consistent for de

关键词： Anti-Inflammatory Drugs COVID-19 FDA Approved Drugs MOE Software SARS-CoV-2 spike glycoprotein

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