Abstract—Small molecule inhibition of T cell immune checkpoints for cancer immunotherapy has seen a recent increase of attention after the discovery of CTLA-4 and programmed death protein, PD-1. As of now, no small molecules have been approved for treatment although many compounds are going through clinical trials. This paper uses public web tools to discover potential small molecules to inhibit the PD-1/PD-L1 signaling pathway. Computational arrays and programs are used to find the most suitable target for binding, and ZINC databases, as well as PocketQuery, are used to find potential small molecules. Finally, SwissDocking and SwissADME are used to discover the molecule with the highest probability of success. This research enables future discussion of found ZINC compounds as well as potential modification to existing compounds, creating small molecule inhibitors.

Index Terms—Immunotherapy, PD1/PD-L1, small molecule Inhibition, computational arrays.

Andy Huang is with Lakeside School, Seattle, Washington, USA.

Cite: Andy Huang, "Repurposing of Known Drugs as Potential Therapeutics for Cancer Immunotherapy for Patients with Solid Tumors: Modeling Small Molecule Interactions with PD-1 Binding Sites," International Journal of Bioscience, Biochemistry and Bioinformatics，vol. 12, no. 4, pp. 71-84, 2022.

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