Focus on Polydatin Interaction with Sirtuins Family: a Comparative Computational Analysis
Keywords:
Polydatin, Curcumin, Polydatin, Curcumin,Abstract
Sirtuins (SIRTs), a family of NAD+-dependent deacetylases, are involved in the regulation of physiological functions such as aging and inflammation. They are able to catalyze metabolic reactions, thus regulating several cellular processes, such as energy metabolism, stress response, cell survival and apoptosis, DNA repair, tissue regeneration and neuronal signaling. The present article examines the interaction of three polyphenols, as Resveratrol, Polydatin and Curcumin, with Sirtuins family. The data obtained through a computational analysis, by Molecular Docking and Molecular Dynamics approaches, shows that these natural compounds are able to bind the active site of Sirtuins involved in numerous biochemical signaling. Moreover, the results highlight that Polydatin bind all the considered SIRT proteins showing an excellent docking capability in terms of Binding Energies scores and estimation of Inhibition Constant Ki. Moreover, by the study of Dynamic Simulation (RMSF, RMSD, protein-ligand interactions, timeline simulation in the range of 100 ns) and Repeatability Docking tests, Polydatin appear more stable than Curcumin when binds SIRT-3 rather than SIRT-5 protein.
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