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Molecular docking approaches in identification of High affinity inhibitors of Human SMO receptor.

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.

SUBMITTER: Akare UR

PROVIDER: S-EPMC4312366 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature

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Molecular docking approaches in identification of High affinity inhibitors of Human SMO receptor.

Akare Uday Raj UR Bandaru Srinivas S Shaheen Uzma U Singh Pramod Kumar PK Tiwari Geet G Singare Paramanand P Nayarisseri Anuraj A Banerjee Tushar T

Bioinformation 20141231 12

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 i ...[more]

PMID: 25670876

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