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

Autor: Supandi Supandi, Mesy Savira Wulandari, Erwin Samsul, Azminah Azminah, Reza Yuridian Purwoko, Herman Herman, Hadi Kuncoro, Arsyik Ibrahim, Neneng Siti Silfi Ambarwati, Rosmalena Rosmalena, Rizqi Nur Azizah, Swandari Paramita, Islamudin Ahmad
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Journal of Advanced Pharmaceutical Technology & Research, Vol 13, Iss 3, Pp 207-215 (2022)
Druh dokumentu: article
ISSN: 2231-4040
0976-2094
DOI: 10.4103/japtr.japtr_376_22
Popis: 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.
Databáze: Directory of Open Access Journals
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