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Synthesis, α-glucosidase inhibition, and molecular docking studies of novel N-substituted hydrazide derivatives of atranorin as antidiabetic agents
Synthesis, α-glucosidase inhibition, and molecular docking studies of novel N-substituted hydrazide derivatives of atranorin as antidiabetic agents
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Date
2020
Authors
Thuc-Huy Duong
Asshaima Paramita Devi
Nguyen-Minh-An Tran
Hoang-Vinh-Truong Phan
Ngoc-Vinh Huynh
Jirapast Sichaem
Hoai-Duc Tran
Mahboob Alam
Thi-Phuong Nguyen
Huu-Hung Nguyen
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Abstract
A series of novel N-substituted hydrazide derivatives were synthesized by reacting atranorin, a compound with a natural depside structure (1), with a range of hydrazines. The natural product and 12 new analogues (2–13) were investigated for inhibition of α-glucosidase. The N-substituted hydrazide derivatives showed more potent inhibition than the original. The experimental results were confirmed by docking analysis. This study suggests that these compounds are promising molecules for diabetes therapy. Molecular dynamics simulations were carried out with compound 2 demonstrating the best docking model using Gromac during simulation up to 20 ns to explore the stability of the complex ligand-protein. Furthermore, the activity of all synthetic compounds 2–13 against a normal cell line HEK293, used for assessing their cytotoxicity, was evaluated.
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Keywords
Parmotrema tsavoense,
Atranorin,
N-substituted hydrazide derivatives,
α-Glucosidase inhibition,
Cytotoxicity