Discovery of a Novel Family of SARS-CoV Protease Inhibitors by Virtual Screening and 3D-QSAR Studies | Zendy

KengChang Tsai | Zendy; ShihYuan Chen | Zendy; PoHuang Liang | Zendy; I-Lin Lu | Zendy; Neeraj Mahindroo | Zendy; HsingPang Hsieh | Zendy; YuSheng Chao | Zendy; Lincoln Liu | Zendy; Donald Liu | Zendy; Wei Lien | Zendy; ThyHou Lin | Zendy; SuYing Wu | Zendy

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Discovery of a Novel Family of SARS-CoV Protease Inhibitors by Virtual Screening and 3D-QSAR Studies

Author(s) -

KengChang Tsai,

ShihYuan Chen,

PoHuang Liang,

I-Lin Lu,

Neeraj Mahindroo,

HsingPang Hsieh,

YuSheng Chao,

Lincoln Liu,

Donald Liu,

Wei Lien,

ThyHou Lin,

SuYing Wu

Publication year - 2006

Publication title -

journal of medicinal chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.01

H-Index - 261

eISSN - 1520-4804

pISSN - 0022-2623

DOI - 10.1021/jm050852f

Subject(s) - pharmacophore , virtual screening , chemistry , quantitative structure–activity relationship , covid-19 , protease , computational biology , coronavirus , drug discovery , identification (biology) , enzyme , stereochemistry , virology , biochemistry , biology , medicine , botany , disease , pathology , outbreak , infectious disease (medical specialty)

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) (IC(50) <or= 30 microM), 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) (IC(50) = 3-1,000 microM). These compounds, 28 in total, were subjected to 3D-QSAR studies to elucidate the pharmacophore of SARS-CoV 3CL(pro).

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