Euonymus laxiflorus Champ. Bioactive Compounds Inhibited α-Glucosidase and Protein Phosphatase 1B – A Computational Approach Towards the Discovery of Antidiabetic Drugs http://www.doi.org/10.26538/tjnpr/v7i5.21

Main Article Content

Phan T. Quy
Thanh Q. Bui
Nguyen V. Bon
Phan T. K. Phung
Duong P.N. Duc
Dang T. Nhan
Nguyen V. Phu
Dao C. To
Nguyen T. A. Nhung

Abstract

Euonymus laxiflorus Champ. has recently proven for its antidiabetic potential yet its ingredientactivity relationship is vastly unknown. A combination of quantum calculation, molecular docking simulation, physicochemical analysis, and ADMET was utilised together for the theoretical argument on potentiality of bioactively undetermined components (1-15) against α-glucosidase (PDB-3W37) and tyrosine phosphatase 1B (UniProtKB-PTP1B). Dipole moment values indicate the favoured bio-medium compatibility of 10 (6.370 Debye), 12 (6.381 Debye), and 15 (8.446 Debye), while the values discourage the potential of 5 (0.792 Debye) and 11 (0.905 Debye). Molecular electrostatic potential maps imply the intermolecular interacting flexibility of 6-10 and 12-15. Docking-based simulation predicts the most effective inhibitory systems, i.e. (i) ligand- 3W37: 10 ≈ 11 (DS -11.7 kcal.mol-1) ≈ 3 (DS -11.6 kcal.mol-1) > 7 ≈ 12 (DS -11.1 kcal.mol-1); (ii) ligand-PTP1B: 11 (DS -12.0 kcal.mol-1) > 13 (DS -11.8 kcal.mol-1) > 5 (DS -11.2 kcal.mol-1) > 3 (DS -11.0 kcal.mol-1). Polarisability justifies the bio-medium compatibility of 10 (70.8 Å3) and 15 (64.7 Å3) while especially opposes the potentiality of 11 (19.1 Å3). Physicochemical and pharmacological properties support the suitability for further drug-like development. Altogether, 10 (7-Hydroxy-6,7-dihydro-cis/trans-geraniate, 3-O-α-L-arabinopyranosyl (1→6)-β-Dglucupyranosyl) and 15 (3,5-dimethoxy-4-hydroxyphenol)-1-O-β-D-(6'-O-galloyl)- glucopyranoside) are allocated as the most promising antidiabetic inhibitors.

Article Details

How to Cite
Quy, P. T., Bui, T. Q., Bon, N. V., Phung, P. T. K., Duc, D. P., Nhan, D. T., … Nhung, N. T. A. (2023). Euonymus laxiflorus Champ. Bioactive Compounds Inhibited α-Glucosidase and Protein Phosphatase 1B – A Computational Approach Towards the Discovery of Antidiabetic Drugs: http://www.doi.org/10.26538/tjnpr/v7i5.21. Tropical Journal of Natural Product Research (TJNPR), 7(5), 2974–2991. Retrieved from https://tjnpr.org/index.php/home/article/view/1977
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Author Biography

Phan T. K. Phung, Faculty of Medicine and Pharmacy, Tay Nguyen University, Buon Ma Thuot 630000, Vietnam

Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam

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