Amino Acids

, Volume 31, Issue 1, pp 73–80

Anti-SARS drug screening by molecular docking

  • D.-Q. Wei
  • R. Zhang
  • Q.-S. Du
  • W.-N. Gao
  • Y. Li
  • H. Gao
  • S.-Q. Wang
  • X. Zhang
  • A.-X. Li
  • S. Sirois
  • K.-C. Chou
Article

DOI: 10.1007/s00726-006-0361-7

Cite this article as:
Wei, DQ., Zhang, R., Du, QS. et al. Amino Acids (2006) 31: 73. doi:10.1007/s00726-006-0361-7

Summary.

Starting from a collection of 1386 druggable compounds obtained from the 3D pharmacophore search, we performed a similarity search to narrow down the scope of docking studies. The template molecule is KZ7088 (Chou et al., 2003, Biochem Biophys Res Commun 308: 148–151). The MDL MACCS keys were used to fingerprint the molecules. The Tanimoto coefficient is taken as the metric to compare fingerprints. If the similarity threshold was 0.8, a set of 50 unique hits and 103 conformers were retrieved as a result of similarity search. The AutoDock 3.011 was used to carry out molecular docking of 50 ligands to their macromolecular protein receptors. Three compounds, i.e., C28H34O4N7Cl, C21H36O5N6, and C21H36O5N6, were found that may be promising candidates for further investigation. The main feature shared by these three potential inhibitors as well as the information of the involved side chains of SARS Cov Mpro may provide useful insights for the development of potent inhibitors against SARS enzyme.

Keywords: SARS CoV Mpro – KZ7088 – Molecular docking – Similarity search – Inhibitor design 

Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • D.-Q. Wei
    • 1
    • 2
    • 4
  • R. Zhang
    • 1
  • Q.-S. Du
    • 1
    • 4
  • W.-N. Gao
    • 1
  • Y. Li
    • 1
  • H. Gao
    • 1
  • S.-Q. Wang
    • 1
  • X. Zhang
    • 1
  • A.-X. Li
    • 1
  • S. Sirois
    • 3
    • 4
  • K.-C. Chou
    • 1
    • 4
  1. 1.College of Life Science and Technology, Shanghai Jiaotong UniversityShanghaiChina
  2. 2.Tianjin Institute of Bioinformatics and Drug Discovery (TIBDD), Tianjin Normal UniversityTianjinChina
  3. 3.Chemistry DepartmentUniversité du Québec à Montréal (UQAM)MontréalCanada
  4. 4.Gordon Life Science InstituteSan DiegoU.S.A.

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