Binding mechanism of naringenin with monoamine oxidase - B enzyme: QM/MM and molecular dynamics perspective.
作者： Kumaradhas Poomani , Saravanan Kandasamy , Sivanandam Magudeeswaran , Hunday Govindasamy
DOI: 10.1016/J.HELIYON.2021.E06684
关键词:
摘要: The reduced level of dopamine at midbrain (substantia nigra) leads to Parkinson disease by the influence monoamine oxidation process oxidase B (MAO-B) enzyme. This mostly affects aged people. Reports outline that naringenin molecule acts as an inhibitor MAO-B enzyme and it potentially prevents development PD. To elucidate binding mechanism with MAO-B, we performed molecular docking, QM/MM dynamics (MD) simulations. docking results confirm strongly binds substrate site (-12.0 kcal/mol). low values RMSD, RMSF Rg indicate - complex is stable over entire period MD simulation. Naringenin forms strong interaction orient keeper residue Tyr326 other residues Leu171, Glu206 these interactions were maintained throughout It also important block function study coupled charge density analysis reveals distribution strength intermolecular naringenin-MAO-B complex. above suggest this a potential
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