A computational study on role of 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol in the regulation of blood glucose level

Abstract

6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol (SID 242078875) was isolated from the fruits of Syzygium densiflorum Wall. ex Wight & Arn (Myrtaceae), which has been traditionally used in the treatment of diabetes by the tribes of The Nilgiris, Tamil Nadu, India. In this study, reverse pharmacophore mapping approach and text-based database search identified the dipeptidyl peptidase-IV, protein-tyrosine phosphatase 1B, phosphoenolpyruvate carboxykinase, glycogen synthase kinase-3β and glucokinase as potential targets of SID 242078875 in diabetes management. Further, molecular docking was performed to predict the binding pose of SID 242078875 in the active site region of the target protein. In addition, dynamic behaviour and stability of protein–ligand complexes were observed for a period of 50 ns through molecular dynamics simulation.

Keywords:

• antidiabetic property
• molecular docking
• molecular dynamics
• natural product
• SID 242078875
• Syzygium densiflorum

Acknowledgement

The authors gratefully acknowledge the infrastructure facilities provided by the Department of Bioinformatics, Alagappa University, Post Graduate Diploma in Structural Pharmacogenomics.