Molecular modeling approaches of selective adenosine receptor type 2A agonists as potential anti-inflammatory drugs

Abstract

Adenosine A_2A receptor (A_2AR) is the predominant receptor in immune cells, where its activation triggers cAMP-mediated immunosuppressive signaling and the underlying inhibition of T cells activation and T cells-induced effects mediated by cAMP-dependent kinase proteins mechanisms. In this study, were used ADME/Tox, molecular docking and molecular dynamics simulations to investigate selective adenosine A_2AR agonists as potential anti-inflammatory drugs. As a result, we obtained two promising compounds (A and B) that have satisfactory pharmacokinetic and toxicological properties and were able to interact with important residues of the A_2AR binding cavity and during the molecular dynamics simulations were able to keep the enzyme complexed.