Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini
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...
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Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University
2020-06-01
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doaj-31a6e8b062834df1978832e8f965a5262020-11-25T03:16:19ZengChemistry Department, Faculty of Sciences and Mathematics, Diponegoro UniversityJurnal Kimia Sains dan Aplikasi1410-89172597-99142020-06-0123618919510.14710/jksa.23.6.189-19516901Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cuminiWidia Wati0Gunawan Pamudji Widodo1Rina Herowati2Faculty of Pharmacy, Setia Budi University SurakartaFaculty of Pharmacy, Setia Budi University SurakartaFaculty of Pharmacy, Setia Budi University SurakartaSyzygium 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.https://ejournal.undip.ac.id/index.php/ksa/article/view/27118molecular dockingsyzygium polyanthumsyzygium cuminiantidiabeticautodock vinaswissadme |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Widia Wati Gunawan Pamudji Widodo Rina Herowati |
spellingShingle |
Widia Wati Gunawan Pamudji Widodo Rina Herowati Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini Jurnal Kimia Sains dan Aplikasi molecular docking syzygium polyanthum syzygium cumini antidiabetic autodock vina swissadme |
author_facet |
Widia Wati Gunawan Pamudji Widodo Rina Herowati |
author_sort |
Widia Wati |
title |
Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini |
title_short |
Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini |
title_full |
Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini |
title_fullStr |
Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini |
title_full_unstemmed |
Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini |
title_sort |
prediction of pharmacokinetics parameter and molecular docking study of antidiabetic compounds from syzygium polyanthum and syzygium cumini |
publisher |
Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University |
series |
Jurnal Kimia Sains dan Aplikasi |
issn |
1410-8917 2597-9914 |
publishDate |
2020-06-01 |
description |
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. |
topic |
molecular docking syzygium polyanthum syzygium cumini antidiabetic autodock vina swissadme |
url |
https://ejournal.undip.ac.id/index.php/ksa/article/view/27118 |
work_keys_str_mv |
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