Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship

Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship

Recently, small-molecule compounds have been reported to block the PD-1/PD-L1 interaction by inducing the dimerization of PD-L1. All these inhibitors had a common scaffold and interacted with the cavity formed by two PD-L1 monomers. This special interactive mode provided clues for the structure-base...

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Bibliographic Details
Main Authors: Danfeng Shi, Xiaoli An, Qifeng Bai, Zhitong Bing, Shuangyan Zhou, Huanxiang Liu, Xiaojun Yao
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-11-01
Series:Frontiers in Chemistry
Subjects:
PD-L1
small-molecule inhibitors
molecular dynamics simulation
metadynamics simulation
R-group QSAR
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00764/full

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https://www.frontiersin.org/article/10.3389/fchem.2019.00764/full

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