In silico extension on the antidiabetic potential of Euonymus laxiflorus natural compounds onto the inhibitability against protein tyrosine phosphatase 1B
Vol. 132 No. 1D (2023), Original Article
Vol. 132 No. 1D (2023)

In silico extension on the antidiabetic potential of Euonymus laxiflorus natural compounds onto the inhibitability against protein tyrosine phosphatase 1B

Original Article
https://doi.org/10.26459/hueunijns.v132i1D.7237
Published 2023-12-30
Thanh Q. Bui
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Nguyen Vinh Phu
Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, Vietnam
https://orcid.org/0000-0003-2389-3422
Nguyen Thi Thanh Hai
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Phan Tu Quy
Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot, Vietnam
Nguyen Thi Ai Nhung*
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
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Keywords

antidiabetics
Euonymus laxiflorus
in silico
protein tyrosine phosphatase 1B kháng tiểu đường
Euonymus laxiflorus
in silico
protein tyrosine phosphatase 1B

How to Cite

1.
Q. Bui T, Nguyen VP, Nguyen TTH, Phan TQ, Nhung NTA. In silico extension on the antidiabetic potential of Euonymus laxiflorus natural compounds onto the inhibitability against protein tyrosine phosphatase 1B. hueuni-jns [Internet]. 2023Dec.30 [cited 2024Nov.14];132(1D):99-114. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/7237
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Abstract

Euonymus laxiflorus bioactive compounds 1-β-D-glucopyranosyloxy-3,5-dimethoxy-4-hydroxybenzene (1), Walterolactone A/B β-D-pyranoglucoside (2), Gallocatechin (3), Leonuriside A (4), Methyl galloate (5), and Catechin (6) were experimentally evidenced for their multi-inhibition against α-glucosidase and α-amylase. In this work, they were subjected to a combination of computational platforms on tyrosine phosphatase 1B (UniProtKB-PTP1B). As the results, the overall potentiality for bio-inhibitory applications is primarily evaluated by the order: 1 (DSaverage -12.2 kcal.mol-1; polarisability 45.5 Å; no toxicity; ground-state energy -1222.73 a.u.; dipole moment 0.989 Debye) > 2 (DSaverage -9.7 kcal.mol-1; polarisability 39.4 Å; no toxicity; ground-state energy -1070.08 a.u.; dipole moment 6.726 Debye) > 4 (DSaverage -9.1 kcal.mol-1; polarisability 45.1 Å; no toxicity; ground-state energy -1222.73 a.u.; dipole moment 4.895 Debye). Altogether, the retrievals encourage further attempts to test the inhibitory effects of 2 against tyrosine phosphatase 1B and improve the dipole moment of 1 to enhance its biological applicability.

https://doi.org/10.26459/hueunijns.v132i1D.7237
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