Molecular docking approaches in identification of High affinity inhibitors of Human SMO receptor |
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| Authors: | Uday Raj Akare Srinivas Bandaru Uzma Shaheen Pramod Kumar Singh Geet Tiwari Paramanand Singare Anuraj Nayarisseri Tushar Banerjee |
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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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| 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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