Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini
Open Access
- 31 May 2020
- journal article
- Published by Institute of Research and Community Services Diponegoro University (LPPM UNDIP) in Jurnal Kimia Sains dan Aplikasi
- Vol. 23 (6), 189-195
- https://doi.org/10.14710/jksa.23.6.189-195
Abstract
Syzygium polyanthum leaf extract and Syzygium cumini herbs extract have been reported to have antidiabetic activity. This study aimed to predict the molecular target of chemical constituents of S. polyanthum and S. cumini as well as study their interactions with various macromolecular targets of an antidiabetic agent. Molecular docking of all ligands was studied using the Autodock Vina program in PyRx, and the results are presented as binding affinity values (kcal/mol) of ligand against the protein. PyMOL is used to visualize the 3D molecular of docked conformation and ligand-protein interactions. The predicted pharmacokinetic parameters were obtained by SwissADME. Delphinidin-3-gentiobioside and isoquercitrin are predicted to have good interaction with DPP-4 and α-glucosidase, respectively. However, they are predicted to have poor absorption properties. Quercetin and kaempferol are predicted to have good interaction with PTP1B and glucokinase and showed good pharmacokinetic properties.Keywords
This publication has 21 references indexed in Scilit:
- Food protein-derived bioactive peptides in management of type 2 diabetesEuropean Journal of Nutrition, 2015
- Small-Molecule Library Screening by Docking with PyRxPublished by Springer Science and Business Media LLC ,2014
- Discovery of 2-Pyridylureas as Glucokinase ActivatorsJournal of Medicinal Chemistry, 2014
- Preliminary Studies of Indonesian Eugenia polyantha Leaf Extracts as Inhibitors of Key Enzymes for Type 2 DiabetesJournal of Medical Sciences, 2013
- Molecular Targets in the Development of Antidiabetic DrugsInternational Journal of Pharmacology, 2010
- Ligand docking and binding site analysis with PyMOL and Autodock/VinaJournal of Computer-Aided Molecular Design, 2010
- Diagnosis and Classification of Diabetes MellitusDiabetes Care, 2010
- Comparative Evaluation of Quercetin, Isoquercetin and Rutin as Inhibitors of α-GlucosidaseJournal of Agricultural and Food Chemistry, 2009
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingJournal of Computational Chemistry, 2009
- Evaluation of Docking Performance: Comparative Data on Docking AlgorithmsJournal of Medicinal Chemistry, 2003