Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation

Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation

The smoothened receptor (Smo) plays a key role in Hedgehog (Hh) signaling pathway and it has been regarded as an efficacious therapeutic target for basal cell carcinoma (BCC) and medulloblastoma (MB). Nevertheless, the resistance mutation and active mutants of Smo have put forward the requirement of...

Full description

Bibliographic Details
Main Authors: Xiaoli An, Qifeng Bai, Fang Bai, Danfeng Shi, Huanxiang Liu, Xiaojun Yao
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-06-01
Series:Frontiers in Chemistry
Subjects:
smoothened receptor
vismodegib
cholesterol
metadynamics simulation
allosteric inhibition mechanism
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00406/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00406/full

Similar Items