Journal
JOURNAL OF MOLECULAR MODELING
Volume 16, Issue 12, Pages 1809-1818Publisher
SPRINGER
DOI: 10.1007/s00894-010-0685-9
Keywords
Thiourea analogs; Neuraminidase inhibitors; Docking; QSAR; HoVAIF
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Funding
- National High Technology Research and Development Program of China [2006AA02Z312]
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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 pIC(50) (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 r (2), q (2) and r (2) (test) 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.
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