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Identification of natural compounds as SARS-CoV-2 entry inhibitors by molecular docking-based virtual screening with bio-layer interferometry.

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资源类型：
Pubmed体系：
作者：
Zhang Dingqi[1,2] * ; Hamdoun Sami[1] * ; Chen Ruihong[1] * ; Yang Lijun[1] * ; Ip Chi Kio[3] ; Qu Yuanqing[1] ; Li Runfeng[1] ; Jiang Haiming[4] ; Yang Zifeng[1,4,5,6,*1] ; Chung Sookja Kim[1,7,*1] ; Liu Liang[1,*1] ; Wong Vincent Kam Wai[1,*1] ;
机构： [1]Dr. Neher’s Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Macau, China [2]School of Pharmacy, Macau University of Science and Technology, Macau, China [3]School of Life & Medical Sciences, University College London, London, UK [4]State Key Laboratory of Respiratory Disease, National Clinical Research Center for Respiratory Disease, Guangzhou Institute of Respiratory Health, the First Affiliated Hospital of Guangzhou Medical University, Guangzhou Medical University, Guangzhou, China [5]KingMed Virology Diagnostic & Translational Center, Guangzhou, China [6]Guangdong-Hong Kong-Macao Joint Laboratory of Infectious Respiratory Disease, Guangzhou, China [7]Faculty of Medicine, Macau University of Science and Technology, Macau, China
出处：
DOI： 10.1016/j.phrs.2021.105820
ISSN：

关键词： SARS-CoV-2 Bio-layer interferometry Molecular docking Natural compounds Molecular dynamics simulation Competitive binding

摘要：
Coronavirus Disease 2019 (COVID-19) is caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), which enter the host cells through the interaction between its receptor binding domain (RBD) of spike glycoprotein with angiotensin-converting enzyme 2 (ACE2) receptor on the plasma membrane of host cell. Neutralizing antibodies and peptide binders of RBD can block viral infection, however, the concern of accessibility and affordability of viral infection inhibitors has been raised. Here, we report the identification of natural compounds as potential SARS-CoV-2 entry inhibitors using the molecular docking-based virtual screening coupled with bilayer interferometry (BLI). From a library of 1871 natural compounds, epigallocatechin gallate (EGCG), 20(R)-ginsenoside Rg3 (RRg3), 20(S)-ginsenoside Rg3 (SRg3), isobavachalcone (Ibvc), isochlorogenic A (IscA) and bakuchiol (Bkc) effectively inhibited pseudovirus entry at concentrations up to 100 μM. Among these compounds, four compounds, EGCG, Ibvc, salvianolic acid A (SalA), and isoliensinine (Isl), were effective in inhibiting SARS-CoV-2-induced cytopathic effect and plaque formation in Vero E6 cells. The EGCG was further validated with no observable animal toxicity and certain antiviral effect against SARS-CoV-2 pseudovirus mutants (D614G, N501Y, N439K & Y453F). Interestingly, EGCG, Bkc and Ibvc bind to ACE2 receptor in BLI assay, suggesting a dual binding to RBD and ACE2. Current findings shed some insight into identifications and validations of SARS-CoV-2 entry inhibitors from natural compounds.Copyright © 2021 The Authors. Published by Elsevier Ltd.. All rights reserved.

基金：
Faculty Research Grant from Macau University of Science and Technology (Project code: FRG-20-001), the granted project of Dr. Neher’s Biophysics Laboratory for Innovative Drug Discovery from the Macao Science and Technology Development Fund (Project code: 0033/2019/AFJ; 001/2020/ALC), and Foshan Medicine Dengfeng Project of China (2019-2021).
语种：
外文
PubmedID：
中科院(CAS)分区：
出版当年[2020]版：
大类 | 2 区 医学
小类 | 2 区 药学
最新[2025]版：
大类 | 2 区 医学
小类 | 1 区 药学
第一作者：
第一作者机构： [1]Dr. Neher’s Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Macau, China [2]School of Pharmacy, Macau University of Science and Technology, Macau, China
共同第一作者：
通讯作者：
通讯机构： [1]Dr. Neher’s Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Macau, China [4]State Key Laboratory of Respiratory Disease, National Clinical Research Center for Respiratory Disease, Guangzhou Institute of Respiratory Health, the First Affiliated Hospital of Guangzhou Medical University, Guangzhou Medical University, Guangzhou, China [5]KingMed Virology Diagnostic & Translational Center, Guangzhou, China [6]Guangdong-Hong Kong-Macao Joint Laboratory of Infectious Respiratory Disease, Guangzhou, China [7]Faculty of Medicine, Macau University of Science and Technology, Macau, China [*1]State Key Laboratory of Quality Research in Chinese Medicine and Faculty of Medicine, Macau University of Science and Technology, Avenida Wai Long, Taipa, Macau, China
推荐引用方式(GB/T 7714)：
Zhang Dingqi,Hamdoun Sami,Chen Ruihong,et al.Identification of natural compounds as SARS-CoV-2 entry inhibitors by molecular docking-based virtual screening with bio-layer interferometry.[J].Pharmacological research.2021,172:105820.doi:10.1016/j.phrs.2021.105820.
APA：
Zhang Dingqi,Hamdoun Sami,Chen Ruihong,Yang Lijun,Ip Chi Kio...&Wong Vincent Kam Wai.(2021).Identification of natural compounds as SARS-CoV-2 entry inhibitors by molecular docking-based virtual screening with bio-layer interferometry..Pharmacological research,172,
MLA：
Zhang Dingqi,et al."Identification of natural compounds as SARS-CoV-2 entry inhibitors by molecular docking-based virtual screening with bio-layer interferometry.".Pharmacological research 172.(2021):105820

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