國家衛生研究院 NHRI:Item 3990099045/1110
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    Please use this identifier to cite or link to this item: http://ir.nhri.org.tw/handle/3990099045/1110


    Title: Discovery of a novel family of SARS-CoV protease inhibitors by virtual screening and 3D-QSAR studies
    Authors: Tsai, KC;Chen, SY;Liang, PH;Lu, IL;Mahindroo, N;Hsieh, HP;Chao, YS;Liu, L;Liu, D;Lien, W;Lin, TH;Wu, SY
    Contributors: Division of Biotechnology and Pharmaceutical Research
    Abstract: The severe acute respiratory syndrome-associated coronavirus ( SARS-CoV) 3C-like protease ( 3CL(pro) or M-pro) is an attractive target for the development of anti-SARS drugs because of its crucial role in the viral life cycle. In this study, a compound database was screened by the structure-based virtual screening approach to identify initial hits as inhibitors of SARS-CoV 3CL(pro). Out of the 59 363 compounds docked, 93 were selected for the inhibition assay, and 21 showed inhibition against SARS-CoV 3CL(pro) ( IC50 <= 30 mu M), with three of them having common substructures. Furthermore, a search for analogues with common substructure in the Maybridge, ChemBridge, and SPECS_ SC databases led to the identification of another 25 compounds that exhibited inhibition against SARS-CoV 3CL(pro) ( IC50 = 3-1000 mu M). These compounds, 28 in total, were subjected to 3D-QSAR studies to elucidate the pharmacophore of SARS-CoV 3CL(pro).
    Keywords: Chemistry, Medicinal
    Date: 2006-06-15
    Relation: Journal of Medicinal Chemistry. 2006 Jun;49(12):3485-3495.
    Link to: http://dx.doi.org/10.1021/jm050852f
    JIF/Ranking 2023: http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=NHRI&SrcApp=NHRI_IR&KeyISSN=0022-2623&DestApp=IC2JCR
    Cited Times(WOS): https://www.webofscience.com/wos/woscc/full-record/WOS:000238114700010
    Cited Times(Scopus): http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=33745133367
    Appears in Collections:[Su-Ying Wu] Periodical Articles
    [Hsing-Pang Hsieh] Periodical Articles
    [Yu-Sheng Chao(2002-2013)] Periodical Articles

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