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Int. J. Mol. Sci. 2012, 13(12), 15668-15678; doi:10.3390/ijms131215668
Article

Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking

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Received: 19 October 2012; in revised form: 9 November 2012 / Accepted: 19 November 2012 / Published: 23 November 2012
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Abstract: Focal adhesion kinase (FAK) is a tyrosine kinase that functions as a key orchestrator of signals leading to invasion and metastasis. In the current study, the multicomplex-based pharmacophore (MCBP)-guided method has been suggested to generate a comprehensive pharmacophore of FAK kinase based on seven crystal structures of FAK-inhibitor complexes. In this investigation, a hybrid protocol of virtual screening methods, comprising of pharmacophore model-based virtual screening (PB-VS) and docking-based virtual screening (DB-VS), is used for retrieving new FAK inhibitors from commercially available chemical databases. This hybrid virtual screening approach was then applied to screen several chemical databases, including the Specs (202,408 compounds) database. Thirty-five compounds were selected from the final hits and should be shifted to experimental studies. These results may provide important information for further research of novel FAK inhibitors.
Keywords: pharmacophore; molecular docking; focal adhesion kinase; virtual screening pharmacophore; molecular docking; focal adhesion kinase; virtual screening
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Wu, F.; Xu, T.; He, G.; Ouyang, L.; Han, B.; Peng, C.; Song, X.; Xiang, M. Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking. Int. J. Mol. Sci. 2012, 13, 15668-15678.

AMA Style

Wu F, Xu T, He G, Ouyang L, Han B, Peng C, Song X, Xiang M. Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking. International Journal of Molecular Sciences. 2012; 13(12):15668-15678.

Chicago/Turabian Style

Wu, Fengbo; Xu, Ting; He, Gu; Ouyang, Liang; Han, Bo; Peng, Cheng; Song, Xiangrong; Xiang, Mingli. 2012. "Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking." Int. J. Mol. Sci. 13, no. 12: 15668-15678.



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