title: 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.
authors.affiliation: a Department of Bioinformatics , Alagappa University , Science Block, Karaikudi , 630 004 Tamil Nadu , India.
authors.forename: Karthikeyan
authors.initials: K
authors.lastname: Muthusamy
authors.affiliation: a Department of Bioinformatics , Alagappa University , Science Block, Karaikudi , 630 004 Tamil Nadu , India.
authors.forename: Gopinath
authors.initials: G
authors.lastname: Krishnasamy
mesh_terms: D001688:Biological Products / Q000737:chemistry* / Q000494:pharmacology; D001786:Blood Glucose / Q000187:drug effects; D002352:Carrier Proteins / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D007004:Hypoglycemic Agents / Q000737:chemistry* / Q000494:pharmacology; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D010936:Plant Extracts / Q000737:chemistry* / Q000494:pharmacology; D011485:Protein Binding
chemical_list: D001688:Biological Products; D001786:Blood Glucose; D002352:Carrier Proteins; D007004:Hypoglycemic Agents; D008024:Ligands; D010936:Plant Extracts
keywords: SID 242078875; Syzygium densiflorum; antidiabetic property; molecular docking; molecular dynamics; natural product