國家衛生研究院 NHRI:Item 3990099045/1111
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    题名: Structure-based drug design and structural biology study of novel nonpeptide inhibitors of severe acute respiratory syndrome coronavirus main protease
    作者: Lu, IL;Mahindroo, N;Liang, PH;Peng, YH;Kuo, CJ;Tsai, KC;Hsieh, HP;Chao, YS;Wu, SY
    贡献者: Division of Biotechnology and Pharmaceutical Research
    摘要: Severe acute respiratory syndrome coronavirus (SARS-CoV) main protease (Mpro), a protein required for the maturation of SARS-CoV, is vital for its life cycle, making it an attractive target for structure-based drug design of anti-SARS drugs. The structure-based virtual screening of a chemical database containing 58 855 compounds followed by the testing of potential compounds for SARS-CoV Mpro inhibition leads to two hit compounds. The core structures of these two hits, defined by the docking study, are used for further analogue search. Twenty-one analogues derived from these two hits exhibited IC50 values below 50 mu M, with the most potent one showing 0.3 AM. Furthermore, the complex structures of two potent inhibitors with SARS-CoV Mpro were solved by X-ray crystallography. They bind to the protein in a distinct manner compared to all published SARS-CoV Mpro complex structures. They inhibit SARS-CoV Mpro activity via intensive H-bond network and hydrophobic interactions, without the formation of a covalent bond. Interestingly, the most potent inhibitor induces protein conformational changes, and the inhibition mechanisms, particularly the disruption of catalytic dyad (His41 and Cys145), are elaborated.
    关键词: Chemistry, Medicinal
    日期: 2006-08-24
    關聯: Journal of Medicinal Chemistry. 2006 Aug;49(17):5154-5161.
    Link to: http://dx.doi.org/10.1021/jm060207o
    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:000239818200012
    Cited Times(Scopus): http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=33747458480
    显示于类别:[伍素瑩] 期刊論文
    [謝興邦] 期刊論文
    [趙宇生(2002-2013)] 期刊論文

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