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Identification of Promising Antagonists of the Tumor Microenvironment Immunosuppressive Adenosine 2A Receptor through a Pharmacoinformatics- Based Approach

Tumor cells can reverse the immune system's control through secretion or surface expression of several molecules such as immune checkpoint inhibitors. Blocking these immune checkpoint molecules could reactivate the immune system against cancer cells. In the present study, we focused on the use of natural substance-derived molecules and their ability to inhibit the adenosine 2A receptor (A2AR). Eightyeight molecules were selected using the nutrigenomeDB and fingerprint method, then evaluated according to their absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties using admetSAR tools. Furthermore, structural study of “molecule-A2AR” binding sites affinity and druggability were also assessed using autodock vina, discovery studio visualizer, and Cavityplus. Our results identified two molecules, suregadolideA and suremulolA, which exhibited suitable ADMET properties. These molecules bound to A2AR with high affinity and showed an important drug score. These molecules will now be tested experimentally on cells to check whether they could be used as potential A2AR antagonists, able to J Bioinform Syst Biol 2021; 4 (4): 122-139 DOI: 10.26502/jbsb.5107025 Journal of Bioinformatics and Systems Biology Vol. 4 No. 4 – December 2021 123 overcome the immune system inhibition, leading to the control of tumor progression.