MOLECULAR DOCKING DAN PREDIKSI ADME KANDUNGAN KIMIA DAUN SALAM (Syzygium polyanthum) DAN DUWET (Syzygium cumini) SEBAGAI ANTIDIABETES

Wati, Widia (2019) MOLECULAR DOCKING DAN PREDIKSI ADME KANDUNGAN KIMIA DAUN SALAM (Syzygium polyanthum) DAN DUWET (Syzygium cumini) SEBAGAI ANTIDIABETES. Skripsi thesis, Universitas Setia Budi.

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Abstract

Dipeptidyl peptidase-4 (DPP4), protein phosphatase-1B (PTP1B), glucokinase, α-glucosidase are enzymes that affect antidiabetic activity. Syzygium polyanthum leaf extract and Syzygium cumini herbs extract has been reported to have antidiabetic activity. This study, aimed to predict the molecular target of chemical constituents of Syzygium polyanthum leaf extract and Syzygium cumini herbs extract as well as study their interactions to be various macromolecular targets of antidiabetic agent. Molecular docking of all ligands were using program Autodock Vina in PyRx and the results were presented as binding affinity values (kcal/mol) of ligand against protein. Program PyMOL were used to visualize the 3D molecular of docked conformation and ligand-protein interactions. Predicted pharmacokinetic using SwissADME. Molecular docking results of seventeen compounds of Syzygium polyanthum leaf extract show that squalene having binding affinity values higher in glucokinase (-9.1 kcal/mol) while eleven compounds of Syzygium cumini herbs extract show that delphinidin-3-gentiobioside having binding affinity values higher in enzyme DPP-4 (-9.5 kcal/mol) and enzyme glucokinase (-8.5 kcal/mol), whereas ellagic acid having binding affinity values higher in enzyme PTP1B (-9.2 kcal/mol). Keywords: molecular docking, Syzygium polyanthum, Syzygium cumini, antidiabetes, AutoDock Vina, SwissADME.

Item Type: Thesis (Skripsi)
Uncontrolled Keywords: molecular docking, Syzygium polyanthum, Syzygium cumini, antidiabetes, AutoDock Vina, SwissADME.
Subjects: T Technology > TP Chemical technology
Divisions: Fakultas Farmasi > Prodi S1 Farmasi
Depositing User: Tifany Nur Arfiana
Date Deposited: 20 Jan 2020 04:25
Last Modified: 20 Jan 2020 04:25
URI: http://repository.setiabudi.ac.id/id/eprint/4058

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