Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings.

Lee, Hyun; Mittal, Anuradha; Patel, Kavankumar; Gatuz, Joseph L; Truong, Lena; Torres, Jaime; Mulhearn, Debbie C; Johnson, Michael E

Lee, Hyun; Mittal, Anuradha; Patel, Kavankumar; Gatuz, Joseph L; Truong, Lena; Torres, Jaime; Mulhearn, Debbie C; Johnson, Michael E.

Affiliation

Lee H; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Mittal A; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Patel K; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Gatuz JL; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Truong L; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Torres J; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Mulhearn DC; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA.
Johnson ME; Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland Avenue, M/C 870, Chicago, IL 60607, USA. Electronic address: mjohnson@uic.edu.

Bioorg Med Chem ; 22(1): 167-77, 2014 Jan 01.

Article in En | MEDLINE | ID: mdl-24332657

Subject(s)

Severe acute respiratory syndrome-related coronavirus/enzymology; High-Throughput Screening Assays; Humans; Models, Molecular; Molecular Structure; Severe acute respiratory syndrome-related coronavirus/metabolism; Tissue Engineering; Tissue Scaffolds

Key words

3 Chymotrypsin-like cysteine protease; 3CL(pro); CSM; Docking; FRET; HTS; High-throughput screening; K(D); K(i); MD; MLPCN; Molecular Libraries Probe Production Centers Network; Pharmacophore modeling; RMSD; ROC; SARS 3CL(pro); SARS-CoV; SPR; Severe Acute Respiratory Syndrome coronavirus; Surface plasmon resonance; VS; Virtual screening; computational solvent mapping; equilibrium dissociation constant; fluorescence resonance energy transfer; high-throughput screening; inhibition constant; molecular dynamics; receiver operating characteristic; root mean square deviation; surface plasmon resonance; virtual screening

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Severe acute respiratory syndrome-related coronavirus Type of study: Diagnostic_studies / Prognostic_studies Limits: Humans Language: En Journal: Bioorg Med Chem Journal subject: BIOQUIMICA / QUIMICA Year: 2014 Document type: Article Affiliation country: United States Country of publication: United kingdom

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