Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Wei Xia, Liping He, Jingxiao Bao, Yifei Qi & John Z.H. Zhang
Targeting the immunological checkpoint PD-1/PD-L1 with antibodies has shown opportunities to improve cancer treatment in recent years. However, antibody therapy is a double-edged sword with high cost, low patient tolerance, lack of oral bioavailability, and a reaction to most solid tumors that prevents the adoption of antibodies. Advancement of small-molecule PD-1/PD-L1 inhibitors that could overwhelm these drawbacks is sluggish because of the poor pharmacodynamic properties and shallow pocket of the PD-1/PD-L1 binding interface. Recently, a...
1 citation reported since publication in 2021.
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