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Molecules 2012, 17(2), 2015-2029; doi:10.3390/molecules17022015

3D-QSAR Studies of Dihydropyrazole and Dihydropyrrole Derivatives as Inhibitors of Human Mitotic Kinesin Eg5 Based on Molecular Docking

School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China
Authors to whom correspondence should be addressed.
Received: 7 February 2012 / Revised: 7 February 2012 / Accepted: 13 February 2012 / Published: 17 February 2012
(This article belongs to the Special Issue QSAR and Its Applications)
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Human mitotic kinesin Eg5 plays an essential role in mitoses and is an interesting drug target against cancer. To find the correlation between Eg5 and its inhibitors, structure-based 3D-quantitative structure–activity relationship (QSAR) studies were performed on a series of dihydropyrazole and dihydropyrrole derivatives using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Based on the LigandFit docking results, predictive 3D-QSAR models were established, with cross-validated coefficient values (q2) up to 0.798 for CoMFA and 0.848 for CoMSIA, respectively. Furthermore, the CoMFA and CoMSIA models were mapped back to the binding sites of Eg5, which could provide a better understanding of vital interactions between the inhibitors and the kinase. Ligands binding in hydrophobic part of the inhibitor-binding pocket were found to be crucial for potent ligand binding and kinases selectivity. The analyses may be used to design more potent EG5 inhibitors and predict their activities prior to synthesis.
Keywords: Eg5 inhibitors; LigandFit docking; 3D-QSAR Eg5 inhibitors; LigandFit docking; 3D-QSAR
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Luo, X.; Shu, M.; Wang, Y.; Liu, J.; Yang, W.; Lin, Z. 3D-QSAR Studies of Dihydropyrazole and Dihydropyrrole Derivatives as Inhibitors of Human Mitotic Kinesin Eg5 Based on Molecular Docking. Molecules 2012, 17, 2015-2029.

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