Immunotherapy is a breakthrough strategy using the human immune system to combat tumors, where the checkpoint blockade immunotherapy has become one of mainstream methods. As a proven immune-checkpoint, programmed death 1 (PD-1)/programmed death ligand 1 (PD-L1) complex and cluster of differentiation (CD96) have presented extraordinary success in previous cancer therapy development. In our research, phage display technology method is combined with molecular dynamics (MD) simulation. Using <i>in vitro</i> phage display technology, the targeting peptides for PD-1 and CD96 were screened, which led to 7 peptide sequences targeted on PD-1 and 6 peptide sequences targeted on CD96. In subsequent MD simulations, we obtained the binding free energy and binding sites for all peptides identified using the phage display technology. With a growing demand for effective cancer drugs, this provides an efficient pathway towards achieving immune checkpoint blockade by combining experimental and theoretical approaches.

Combining the phage display technology with molecular dynamics simulations in the development of immune checkpoint blockage

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.