Molecular Simulations and Drug Discovery of Adenosine Receptors |
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| Authors: | Jinan Wang Apurba Bhattarai Hung N Do Sana Akhter Yinglong Miao |
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| Institution: | Center for Computational Biology and Department of Molecular Biosciences, University of Kansas, Lawrence, KS 66047, USA; (J.W.); (A.B.); (H.N.D.); (S.A.) |
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| Abstract: | G protein-coupled receptors (GPCRs) represent the largest family of human membrane proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and A3AR, each with a unique pharmacological profile and distribution within the tissues in the human body, mediate many physiological functions and serve as critical drug targets for treating numerous human diseases including cancer, neuropathic pain, cardiac ischemia, stroke and diabetes. The A1AR and A3AR preferentially couple to the Gi/o proteins, while the A2AAR and A2BAR prefer coupling to the Gs proteins. Adenosine receptors were the first subclass of GPCRs that had experimental structures determined in complex with distinct G proteins. Here, we will review recent studies in molecular simulations and computer-aided drug discovery of the adenosine receptors and also highlight their future research opportunities. |
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| Keywords: | adenosine receptors G protein-coupled receptors mechanisms molecular simulations drug discovery |
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