Journal of Molecular Modeling

, Volume 16, Issue 12, pp 1809–1818

Docking and 3D QSAR study of thiourea analogs as potent inhibitors of influenza virus neuraminidase

Original Paper

DOI: 10.1007/s00894-010-0685-9

Cite this article as:
Sun, J., Cai, S., Mei, H. et al. J Mol Model (2010) 16: 1809. doi:10.1007/s00894-010-0685-9

Abstract

Surflex-Dock was applied to study interactions between 30 thiourea analogs and neuraminidase (NA). The docking results showed that hydrogen bonding and electrostatic interactions were highly correlated with the activities of neuraminidase inhibitors (NIs), followed by hydrophobic and steric factors. Moreover, there was a strong correlation between the predicted binding affinity (total score) and experimental pIC50 (correlation coefficient r = 0.870; P < 0.0001). A three dimensional holographic vector of atomic interaction field (3D-HoVAIF) was employed to construct a QSAR model. The r2, q2 and r2test values of the optimal QSAR model were 0.849, 0.724 and 0.689, respectively. From the QSAR model, it could be seen that electrostatic, hydrophobic and steric interactions were closely related to inhibitory activity, which was consistent with the docking results. Based on the docking and QSAR results, five new compounds with high predicted activities were designed.

Keywords

Thiourea analogs Neuraminidase inhibitors Docking QSAR HoVAIF 

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.College of BioengineeringChongqing UniversityChongqingChina
  2. 2.Colleges of Chemistry and BioengineeringChongqing Institute of TechnologyChongqingChina

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