World Library  


Add to Book Shelf
Flag as Inappropriate
Email this Book

Plos One : Molecular Dynamics Simulations of Sonic Hedgehog-receptor and Inhibitor Complexes and Their Applications for Potential Anticancer Agent Discovery, Volume 8

By Salsbury Freddie

Click here to view

Book Id: WPLBN0003963383
Format Type: PDF eBook :
File Size:
Reproduction Date: 2015

Title: Plos One : Molecular Dynamics Simulations of Sonic Hedgehog-receptor and Inhibitor Complexes and Their Applications for Potential Anticancer Agent Discovery, Volume 8  
Author: Salsbury Freddie
Volume: Volume 8
Language: English
Subject: Journals, Science, Medical Science
Collections: Periodicals: Journal and Magazine Collection
Historic
Publication Date:
Publisher: Plos

Citation

APA MLA Chicago

Freddie, S. (n.d.). Plos One : Molecular Dynamics Simulations of Sonic Hedgehog-receptor and Inhibitor Complexes and Their Applications for Potential Anticancer Agent Discovery, Volume 8. Retrieved from http://netlibrary.net/


Description
Description : The sonic hedgehog (Shh) signaling pathway is necessary for a variety of development and differentiation during embryogenesis as well as maintenance and renascence of diverse adult tissues. However, an abnormal activation of the signaling pathway is related to various cancers. In this pathway, the Shh signaling transduction is facilitated by binding of Shh to its receptor protein, Ptch. In this study, we modeled the 3D structure of functionally important key loop peptides of Ptch based on homologous proteins. Using this loop model, the molecular interactions between the structural components present in the pseudo-active site of Shh and key residues of Ptch was investigated in atomic level through molecular dynamics (MD) simulations. For the purpose of developing inhibitor candidates of the Shh signaling pathway, the Shh pseudo-active site of this interface region was selected as a target to block the direct binding between Shh and Ptch. Two different structure-based pharmacophore models were generated considering the key loop of Ptch and known inhibitorinduced conformational changes of the Shh through MD simulations. Finally two hit compounds were retrieved through a series of virtual screening combined with molecular docking simulations and we propose two hit compounds as potential inhibitory lead candidates to block the Shh signaling pathway based on their strong interactions to receptor or inhibitor induced conformations of the Shh.

 

Click To View

Additional Books


  • Plos One : Neoadjuvant Chemotherapy Indu... (by )
  • Plos One : the Stigma of Migraine, Volum... (by )
  • Plos One : a Biophysical Model of Endoca... (by )
  • Plos One : Repeated Abortion Affects Sub... (by )
  • Plos One : Selective Leptin Insensitivit... (by )
  • Plos One : Donor Age-related Biological ... (by )
  • Plos One : Reconstitution of the Anti-ap... (by )
  • Plos One : Identification of Thalidomide... (by )
  • Plos One : Short Term Depression Unmasks... (by )
  • Plos One : the Complete Plastid Genome S... (by )
  • Plos One : Concurrent Activation of Live... (by )
  • Plos One : Hemoglobin Levels and Weaning... (by )
Scroll Left
Scroll Right

 



Copyright © World Library Foundation. All rights reserved. eBooks from World Library are sponsored by the World Library Foundation,
a 501c(4) Member's Support Non-Profit Organization, and is NOT affiliated with any governmental agency or department.