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Year : 2022  |  Volume : 13  |  Issue : 3  |  Page : 207-215

Dipeptidyl peptidase IV inhibition of phytocompounds from Artocarpus champeden (Lour.) Stokes: In silico molecular docking study and ADME-Tox prediction approach

1 Department of Pharmaceutical Analysis, Faculty of Pharmacy and Science, Universitas Muhammadiyah Prof. Dr. HAMKA, South Jakarta, Indonesia
2 Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Mulawarman, Samarinda, East Kalimantan, Indonesia
3 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Surabaya, Surabaya, Indonesia
4 Research Center for Pre-Clinical and Clinical Medicine, Indonesian Research and Innovation Agency, East Jakarta, Jakarta, Indonesia
5 Department of Cosmetology, Engineering Faculty, Universitas Negeri Jakarta, East Jakarta, Jakarta, Indonesia
6 Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, South Jakarta, Indonesia
7 Laboratory of Biopharmacy and Pharmacology, Faculty of Pharmacy, Universitas Muslim Indonesia, Makassar, South Sulawesi, Indonesia
8 Department of Community Medicine, Faculty of Medicine, and Research Center of Natural Products from Tropical Rainforest, Universitas Mulawarman, Samarinda, East Kalimantan, Indonesia

Correspondence Address:
Dr. Islamudin Ahmad
Jl. Kuaro Gn. Kelua, Samarinda 75119 East Kalimantan
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Source of Support: None, Conflict of Interest: None

DOI: 10.4103/japtr.japtr_376_22

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The present study examines the potential activity prediction based on free binding energy (ΔG) and interaction confirmation of phytocompounds from Artocarpus champeden (Lour.) Stokes with macromolecule protein receptor of dipeptidyl peptidase IV (DPP-IV) using in silico molecular docking studies and physicochemical and pharmacokinetic properties (ADME-Tox) prediction approaches. The active subsites of the DPP-IV receptor macromolecule protein Protein Data Bank (ID: 1 × 70) were docked using Autodock v4.2.6 (100 docking runs). A grid box of 52 × 28 × 26 Å points spaced by 0.37 Å was centered on the active site of x = 40.926 Å; y = 50.522 Å; z = 35.031 Å. For ADME-Tox prediction, Swiss ADME online-based application programs were used. The results show that 12 pythocompounds from A. champeden have the potential as DPP-IV inhibitors based on ΔG value and interaction conformation. There are five pythocompounds with lower ΔG values and inhibition constants than the native ligand and seven pythocompounds with ΔG values and inhibition constants close to the native ligand. The 12 compounds form an interaction conformation at the active subsites of the DPP-IV receptor. At the same time, the results of the ADME-Tox prediction analysis showed that the 12 compounds had different physicochemical and pharmacokinetic properties.

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