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On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study

Folk experiences suggest natural products in Tetradium ruticarpum can be effective inhibitors towards diabetes-related enzymes. The compounds were experimentally isolated, structurally elucidated, and tested in vitro for their inhibition effects on tyrosine phosphatase 1B (PTP1B) and ?-glucosidase (...

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Main Authors: Dao-Cuong To, Thanh Q. Bui, Nguyen Thi Ai Nhung, Quoc-Toan Tran, Thi-Thuy Do, Manh-Hung Tran, Phan-Phuoc Hien, Truong-Nhan Ngu, Phan-Tu Quy, The-Hung Nguyen, Huu-Tho Nguyen, Tien-Dung Nguyen, Phi-Hung Nguyen
Format: Bài trích
Language:eng
Published: MDPI 2021
Subjects:
Tetradium ruticarpum
tyrosine phosphatase 1B (PTP1B)
?-glucosidase (3W37)
Online Access:https://www.mdpi.com/1420-3049/26/12/3691
https://dlib.phenikaa-uni.edu.vn/handle/PNK/2820
https://doi.org/10.3390/molecules26123691
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spelling oai:localhost:PNK-28202022-08-17T05:54:49Z On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study Dao-Cuong To Thanh Q. Bui Nguyen Thi Ai Nhung Quoc-Toan Tran Thi-Thuy Do Manh-Hung Tran Phan-Phuoc Hien Truong-Nhan Ngu Phan-Tu Quy The-Hung Nguyen Huu-Tho Nguyen Tien-Dung Nguyen Phi-Hung Nguyen Tetradium ruticarpum tyrosine phosphatase 1B (PTP1B) ?-glucosidase (3W37) Folk experiences suggest natural products in Tetradium ruticarpum can be effective inhibitors towards diabetes-related enzymes. The compounds were experimentally isolated, structurally elucidated, and tested in vitro for their inhibition effects on tyrosine phosphatase 1B (PTP1B) and ?-glucosidase (3W37). Density functional theory and molecular docking techniques were utilized as computational methods to predict the stability of the ligands and simulate interaction between the studied inhibitory agents and the targeted proteins. Structural elucidation identifies two natural products: 2-heptyl-1-methylquinolin-4-one (1) and 3-[4-(4-methylhydroxy-2-butenyloxy)-phenyl]-2-propenol (2). In vitro study shows that the compounds (1 and 2) possess high potentiality for the inhibition of PTP1B (IC50 values of 24.3 � 0.8, and 47.7 � 1.1 ?M) and ?-glucosidase (IC50 values of 92.1 � 0.8, and 167.4 � 0.4 ?M). DS values and the number of interactions obtained from docking simulation highly correlate with the experimental results yielded. Furthermore, in-depth analyses of the structure�activity relationship suggest significant contributions of amino acids Arg254 and Arg676 to the conformational distortion of PTP1B and 3W37 structures overall, thus leading to the deterioration of their enzymatic activity observed in assay-based experiments. This study encourages further investigations either to develop appropriate alternatives for diabetes treatment or to verify the role of amino acids Arg254 and Arg676. 2021-09-13T04:24:47Z 2021-09-13T04:24:47Z 2021 Bài trích https://www.mdpi.com/1420-3049/26/12/3691 https://dlib.phenikaa-uni.edu.vn/handle/PNK/2820 https://doi.org/10.3390/molecules26123691 eng application/pdf MDPI
institution Digital Phenikaa
collection Digital Phenikaa
language eng
topic Tetradium ruticarpum
tyrosine phosphatase 1B (PTP1B)
?-glucosidase (3W37)
spellingShingle Tetradium ruticarpum
tyrosine phosphatase 1B (PTP1B)
?-glucosidase (3W37)
Dao-Cuong To
Thanh Q. Bui
Nguyen Thi Ai Nhung
Quoc-Toan Tran
Thi-Thuy Do
Manh-Hung Tran
Phan-Phuoc Hien
Truong-Nhan Ngu
Phan-Tu Quy
The-Hung Nguyen
Huu-Tho Nguyen
Tien-Dung Nguyen
Phi-Hung Nguyen
On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study
description Folk experiences suggest natural products in Tetradium ruticarpum can be effective inhibitors towards diabetes-related enzymes. The compounds were experimentally isolated, structurally elucidated, and tested in vitro for their inhibition effects on tyrosine phosphatase 1B (PTP1B) and ?-glucosidase (3W37). Density functional theory and molecular docking techniques were utilized as computational methods to predict the stability of the ligands and simulate interaction between the studied inhibitory agents and the targeted proteins. Structural elucidation identifies two natural products: 2-heptyl-1-methylquinolin-4-one (1) and 3-[4-(4-methylhydroxy-2-butenyloxy)-phenyl]-2-propenol (2). In vitro study shows that the compounds (1 and 2) possess high potentiality for the inhibition of PTP1B (IC50 values of 24.3 � 0.8, and 47.7 � 1.1 ?M) and ?-glucosidase (IC50 values of 92.1 � 0.8, and 167.4 � 0.4 ?M). DS values and the number of interactions obtained from docking simulation highly correlate with the experimental results yielded. Furthermore, in-depth analyses of the structure�activity relationship suggest significant contributions of amino acids Arg254 and Arg676 to the conformational distortion of PTP1B and 3W37 structures overall, thus leading to the deterioration of their enzymatic activity observed in assay-based experiments. This study encourages further investigations either to develop appropriate alternatives for diabetes treatment or to verify the role of amino acids Arg254 and Arg676.
format Bài trích
author Dao-Cuong To
Thanh Q. Bui
Nguyen Thi Ai Nhung
Quoc-Toan Tran
Thi-Thuy Do
Manh-Hung Tran
Phan-Phuoc Hien
Truong-Nhan Ngu
Phan-Tu Quy
The-Hung Nguyen
Huu-Tho Nguyen
Tien-Dung Nguyen
Phi-Hung Nguyen
author_facet Dao-Cuong To
Thanh Q. Bui
Nguyen Thi Ai Nhung
Quoc-Toan Tran
Thi-Thuy Do
Manh-Hung Tran
Phan-Phuoc Hien
Truong-Nhan Ngu
Phan-Tu Quy
The-Hung Nguyen
Huu-Tho Nguyen
Tien-Dung Nguyen
Phi-Hung Nguyen
author_sort Dao-Cuong To
title On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study
title_short On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study
title_full On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study
title_fullStr On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study
title_full_unstemmed On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and ?-Glucosidase (3W37): An In Vitro and In Silico Study
title_sort on the inhibitability of natural products isolated from tetradium ruticarpum towards tyrosine phosphatase 1b (ptp1b) and ?-glucosidase (3w37): an in vitro and in silico study
publisher MDPI
publishDate 2021
url https://www.mdpi.com/1420-3049/26/12/3691
https://dlib.phenikaa-uni.edu.vn/handle/PNK/2820
https://doi.org/10.3390/molecules26123691
_version_ 1751856263962034176
score 8.891787

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