In silico extension on the antidiabetic potential of Euonymus laxiflorus natural compounds onto the inhibitability against protein tyrosine phosphatase 1B
| Title: | In silico extension on the antidiabetic potential of Euonymus laxiflorus natural compounds onto the inhibitability against protein tyrosine phosphatase 1B |
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| Authors: | Thanh Q. Bui, Vinh Phu Nguyen, Thi Thanh Hai Nguyen, Tu Quy Phan, Nguyen Thi Ai Nhung |
| Source: | Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên, Vol 132, Iss 1D (2023) |
| Publisher Information: | HUJOS, 2023. |
| Publication Year: | 2023 |
| Collection: | LCC:Science LCC:Science (General) |
| Subject Terms: | antidiabetics, Euonymus laxiflorus, in silico, protein tyrosine phosphatase 1B, Science, Science (General), Q1-390 |
| More Details: | 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. |
| Document Type: | article |
| File Description: | electronic resource |
| Language: | English Vietnamese |
| ISSN: | 1859-1388 2615-9678 |
| Relation: | https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/7237; https://doaj.org/toc/1859-1388; https://doaj.org/toc/2615-9678 |
| DOI: | 10.26459/hueunijns.v132i1D.7237 |
| Access URL: | https://doaj.org/article/58f0703290d148d19a0e9d4006a4bdb8 |
| Accession Number: | edsdoj.58f0703290d148d19a0e9d4006a4bdb8 |
| Database: | Directory of Open Access Journals |
| ISSN: | 18591388 26159678 |
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| DOI: | 10.26459/hueunijns.v132i1D.7237 |
| Published in: | Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên |
| Language: | English Vietnamese |