Discovery of a Novel Family of Sars-cov Protease Inhibitors by Virtual Screening and 3d-qsar Studies.
From: Department of Life Science, Institute of Molecular Medicine, National Tsing Hua University, Hsinchu 300, Taiwan, Republic of China.
Journal of medicinal chemistry
- Publish Date: Jun 2006
- ISSN: 0022-2623
- Volume: 49
- Issue: 12
- Pages: 3485-95
- Medium: Print
- Language: English
- Citation (JAMA): Tsai Keng-Chang, Chen Shih-Yuan, Liang Po-Huang, et al. Discovery of a Novel Family of Sars-cov Protease Inhibitors by Virtual Screening and 3d-qsar Studies.. J. Med. Chem. Jun 2006;49:3485-95
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) (IC(50)
Mesh Headings (Keywords): Binding Sites, Cysteine Endopeptidases, Models, Molecular, Oligopeptides, Protease Inhibitors, Quantitative Structure-Activity Relationship, SARS Virus, Viral Proteins
Check for Full Text / PubMed Unique Identifier (PMID): 16759091
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