JURNAL KIMIA SAINS DAN APLIKASI
Vol 23, No 6 (2020): Volume 23 Issue 6 Year 2020

Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini

Widia Wati (Faculty of Pharmacy, Setia Budi University Surakarta)
Gunawan Pamudji Widodo (Faculty of Pharmacy, Setia Budi University Surakarta)
Rina Herowati (Faculty of Pharmacy, Setia Budi University Surakarta)



Article Info

Publish Date
30 Jun 2020

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.

Copyrights © 2020






Journal Info

Abbrev

ksa

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

Description

urnal Kimia Sains dan Aplikasi (p-ISSN: 1410-8917) and e-ISSN: 2597-9914) is published by Department of Chemistry, Diponegoro University. This journal is published four times per year and publishes research, review and short communication in field of ...