title: 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.
authors: Bioinformatics Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452010, Madhya Pradesh, India.
authors: Uday Raj
authors: UR
authors: Akare
authors: Institute of Genetics and Hospital for Genetic Diseases, Osmania University, Hyderabad - 500 016, Telangana, India.
authors: Srinivas
authors: S
authors: Bandaru
authors: Institute of Genetics and Hospital for Genetic Diseases, Osmania University, Hyderabad - 500 016, Telangana, India.
authors: Uzma
authors: U
authors: Shaheen
authors: Bioinformatics Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452010, Madhya Pradesh, India.
authors: Pramod Kumar
authors: PK
authors: Singh
authors: Bioinformatics Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452010, Madhya Pradesh, India.
authors: Geet
authors: G
authors: Tiwari
authors: School of Life Science, Devi Ahilya University, Khandwa Road, Indore - 452 001, Madhya Pradesh, India.
authors: Paramanand
authors: P
authors: Singare
authors: Bioinformatics Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452010, Madhya Pradesh, India.
authors: Anuraj
authors: A
authors: Nayarisseri
authors: School of Life Science, Devi Ahilya University, Khandwa Road, Indore - 452 001, Madhya Pradesh, India.
authors: Tushar
authors: T
authors: Banerjee
keywords: BMS 833923; Hedgehog Pathway; SMO Inhibitors; Tumorogenesis