A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors

IntroductionTo design effective small molecule inhibitors targeting the immune checkpoint PD-1/PD-L1 and to explore their inhibitory activity.MethodsIn this paper, a total of 69 PD-1/PD-L1 inhibitors with the same backbone were searched through opendatabases, and their docking mechanism with PD-L1 p...

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Bibliographic Details
Main Authors: Meijuan Zhai, Shiliang Ji, Haoran Hu, Yongjie Wu, Yi Shi, Ruifang Zhu, Yiguo Jiang, Yang Yang
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-01-01
Series:Frontiers in Chemistry
Subjects:
non-small cell lung cancer
PD-1 inhibitor
PD-L1 inhibitor
molecular docking
computer-aided drug design
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2024.1533541/full
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