In silico model of anti-cancer target to improve drug design
2018
Zhengzhou University, Zhengzhou, China
Human PD-1 (hPD-1) is a transmembrane immunoglobulin that interacts with its ligands PD-L1 to prevent excessive T cell activation and maintain self-tissue tolerance. Cancer treatment by modulating the PD-1/PD-L1 axis has been highly promoted since PD-L1 was reported to be over-expressed in a wide variety of solid tumors which evade immune surveillance. In the present study, the researchers sought to better understand the functionality of the PD-1 molecule and its ligand, PD-L1, using detailed 3D structures and their interactions using in silico molecular dynamics simulations. Based on predictions, the researchers were able to design ligands with improved binding capacity and confirmed the results in vitro. This in silico model should be used as a tool to facilitate rational drug design of molecules that can modulate PD-1’s pathways.
The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
Yanfeng Gao
Added on: 09-15-2021
[1] https://biosignaling.biomedcentral.com/articles/10.1186/s12964-018-0239-9[2] https://data.jrc.ec.europa.eu/dataset/352f7dfd-05cf-434b-a96a-7e270dc76573
