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

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, Itraconazo...

Full description

Saved in:
Bibliographic Details
Published in:Bioinformation 2014-12, Vol.10 (12), p.737-742
Main Authors: Akare, Uday Raj, Bandaru, Srinivas, Shaheen, Uzma, Singh, Pramod Kumar, Tiwari, Geet, Singare, Paramanand, Nayarisseri, Anuraj, Banerjee, Tushar
Format: Article
Language:English
Subjects:
Hypothesis
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0973-2063
0973-8894
0973-2063
DOI:10.6026/97320630010737