Monatshefte für Chemie - Chemical Monthly

, Volume 145, Issue 7, pp 1213–1225

Combined 3D-QSAR, molecular docking, and molecular dynamics study on potent cyclohexene-based influenza neuraminidase inhibitors

  • Li Ping Cheng
  • Xin Ying Huang
  • Zhi Wang
  • Zhen Peng Kai
  • Fan Hong Wu
Original Paper

DOI: 10.1007/s00706-014-1176-y

Cite this article as:
Cheng, L.P., Huang, X.Y., Wang, Z. et al. Monatsh Chem (2014) 145: 1213. doi:10.1007/s00706-014-1176-y

Abstract

The activities of a cyclohexene series of influenza neuraminidase inhibitors were studied based on the combination of 3D-QSAR, molecular docking, and molecular dynamics methods. The 3D-QSAR models were established by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The optimum CoMFA and CoMSIA models yielded satisfactory statistical results: the leave-one-out cross-validation correlation coefficients (q2) were 0.722 and 0.779, respectively. The corresponding non-cross-validated r2 were both 0.996. Based on the built 3D-QSAR models, several new neuraminidase inhibitor analogs were designed. Molecular docking elucidated the conformations of compounds and key amino acid residues at the docking pocket of neuraminidase protein. Molecular dynamics simulation further determined the binding process and validated the rationality of docking results.

Graphical Abstract

Keywords

Influenza neuraminidase inhibitor 3D-QSAR Molecular docking Molecular dynamics Drug research 

Copyright information

© Springer-Verlag Wien 2014

Authors and Affiliations

  • Li Ping Cheng
    • 1
  • Xin Ying Huang
    • 1
  • Zhi Wang
    • 1
  • Zhen Peng Kai
    • 1
  • Fan Hong Wu
    • 1
  1. 1.School of Chemical and Environmental EngineeringShanghai Institute of TechnologyShanghaiPeople’s Republic of China

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