Molecular docking of flavonoids from Rumex vesicariuswith FOXO1 target related to Diabetes mellitus

ABSTRACT

Rumex vesicarius flavonoids were taken as ligands for molecular docking. The molecular target, FOXO1 whose crystallographic structures is available on the PDB database as 3CO7, 3CO6 and 3CO7 were used for the docking analysis using the Autodock software. The objective of this study is the evaluation of Rumex vesicarius flavonoids for anti-T2DM activity. The docking studies of the ligands of Rumex vesicarius flavonoids with FOXO1 target showed that Rumex vesicarius flavonoids are good molecules which dock well with FOXO1 target related to diabetes mellitus. Isoorientin was found to be a lead with better docking score. In the present study, 9 compounds (apigenin, Catechin, Epicatechin, Isoorientin, Isovitexin, Luteolin, Orientin, quercetin, Vitexin)  of Rumex vesicarius were docked into FOXO1 and out of nine, one compound, Isoorientin showed high binding score (-6.38 kcal/mol) and the residues SER:164, 205, 212, 206,  ASN:158, GLY:208, ALA:207, 159, TRP:160, 209, TYR:165, 196 PHE:197, ARG:157, LYS:200 were might play important roles in binding with this compound. The above results demonstrate that Rumex vesicarius flavonoids might be potentially used for blood glucose regulation..

Key words:Docking, FOXO1, Rumex vesicarius, Diabetes mellitus.

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