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08 and ΔG = -87.62 kcal/mol) than forNPY1R (ΔG = -23.11 and ΔG = -50.56 kcal/mol). Based on the constructed models, the binding conformations obtained from docking and MD simulation for both the PYY-NPY1R and PYY-NPY4R complexes provide a detailed map of possible interactions. The calculated binding energies show a higher affinity of PYY for NPY4R. These findings may help to understand the mechanisms behind the improvement of diabetes following bariatric surgery. Based on the constructed models, the binding conformations obtained from d
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