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Title |
Molecular docking approaches in identification of high affinity inhibitors of human SMO receptor |
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Authors |
Uday Raj Akare1, Srinivas Bandaru2, Uzma Shaheen2, Pramod Kumar Singh1, Geet Tiwari1, Paramanand Singare3, Anuraj Nayarisseri1* & Tushar Banerjee3 |
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Affiliation |
1Bioinformatics Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452010, Madhya Pradesh, India; 2Institute of Genetics and Hospital for Genetic Diseases, Osmania University, Hyderabad - 500 016, Telangana, India; 3School of Life Science, Devi Ahilya University, Khandwa Road, Indore - 452 001, Madhya Pradesh, India
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anuraj@eminentbio.com; *Corresponding author
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Article Type |
Hypothesis
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Date |
Received December 18, 2014; Accepted December 24, 2014; Published December 31, 2014
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Abstract |
Inappropriate activation of the Hh signaling pathway has been implicated in the development of several types of cancers including prostate, lung, pancreas, breast, brain and skin. Present study identified the binding affinities of eight established inhibitors viz., Cyclopamine, Saridegib, Itraconazole, LDE-225, TAK-441, BMS-833923 (XL139), PF-04449913 and Vismodegib targeting SMO receptor - a candidate protein involved in hedgehog pathway and sought to identify the best amongst the established inhibitors through by molecular docking. Exelxis® BMS 833923 (XL 139) demonstrated superior binding affinity aided by MolDock scoring docking algorithm. Further BMS 833923 (XL 139) was evaluated for pharmacophoric features which revealed appreciable ligand receptor interactions.
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Keywords |
Tumorogenesis, Hedgehog Pathway, SMO Inhibitors, BMS 833923
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Citation |
Akare et al.
Bioinformation 10(12): 737-742(2014) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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License |
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |