Molecular docking of γ-sitosterol with some targets related to diabetes

γ-sitosterol isolated from Lippia nodiflora was taken as ligand for molecular docking. The molecular targets, glucokinase, Fructose 1, 6- bisphosphatase 1, Human multidrug resistance protein 1 and Cytochromes P450 whose crystallographic structures are available on the PDB database as 1V4S, 2JJK, 3LC4, 2CBZ respectively, were used for the docking analysis using the Autodock tool v 4.2 and ADT v1.5.4 programs. The docking studies of the ligand γ- sitosterol with four different target proteins showed that this is a good molecule which docks well with various targets related to diabetes mellitus. Hence γ-sitosterol can be considered for developing into a potent antidiabetic drug.

Graphical abstractγ-sitosterol isolated from Lippia nodiflora was taken as ligand for molecular docking. The molecular targets from PDB database 1V4S, 2JJK, 3LC4, 2CBZ were used for the docking analysis using Autodocktool.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► γ-sitosterol isolated from Lippia nodiflora was subjected to docking analysis. ► The docking studies of γ-sitosterol with 4 target proteins related to diabetes mellitus (PDB ID: 1V4S, 2JJK, 3LC4, 2CBZ). ► The docking studies of γ-sitosterol showed good result. ► The vet lab study using STZ- Induced male wistar rats also proved that γ- sitosterol can be developed as potent drug.