INSILICO VALIDATION OF ERGOTHIONEINE ACTIVITY AS SIRTUIN MODULATORS

Sirtuins are group of NAD-dependent deacetylases that are involved in regulating aging, oxidative stress response, and metabolic homeostasis.Ergothioneine is a well recognized naturally occurring antioxidant with emerging therapeutic value in the field of redox biology.This study focus on exploring the potential interaction between ergothioneine and sirtuin by an insilico approach using Autodock4.The 3D structure of sirtuin was obtained from PDB and ergothioneine was retrieved from pubchem database.Autodock 4.2 was employed to perform docking simulations and poses were clustered based on a 2.0 RMSD cutoff.Binding energies and interaction patterns were analyzed to determine potential binding modes.On analysis of 10 runs employing lamarkian algorithm, binding energies ranging from -4.7 to -2.5 kcal/mol were observed with the top-ranked pose exhibiting a binding energy of approximately -4.7 kcal/mol.Cluster analysis produced multiple low-energy conformations without a dominant binding cluster, suggesting moderate but possible transient interactions within the sirtuin active site.Visual inspection revealed that ergothioneine localized near residues of the NAD-binding or catalytic region, implying potential influence on Parvathi K O, Jini