2022 Student Research Conference:
35th Annual Student Research Conference

Computational investigation of the PD1/PDL2 allosteric binding site


Collin J. Hansen
Dr. Bill Miller, Faculty Mentor

Programmed cell death protein 1 (PD1) has been in line with cutting-edge science in recent years since it was approved as a cancer treatment target in 2017.  A recent study found that there is a novel potential binding site on PD1 when bound to one of its two known ligands; programmed cell death 1 ligand 2 (PDL2). While in this association, PD1/PDL2 would make a great target for in silico screening of small-molecule inhibitors. The binding site shown in Figure 1 was targeted with two million small molecules from the ZINC database. Explicit solvent molecular dynamics simulations of the PD1/PDL2 complex bound with the top 109 molecular docking molecules were run utilizing Amber 20 software. Molecular Mechanics-Generalized Born Surface Area (MM/GBSA) through the Amber 20 software was utilized to calculate the binding free energies. Many potential molecules of interest have been scored and selected for further study.

Keywords: Cancer, Computational, Chemistry, Biochemistry

Topic(s):Biochemistry and Molecular Biology
Chemistry

Presentation Type: Asynchronous Virtual Presentation

Session: 3-7
Location: https://flipgrid.com/d54e4a1e
Time: 0:00

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