Citation
Abstract
Context: Diabetes mellitus (DM) is a metabolic disorder disease that causes hyperglycemia conditions and associated with various chronic complications leading to mortality. Due to high toxicity of conventional diabetic drugs, the exploration of natural compounds as alternative diabetes treatments has been widely carried out. Previous in silico studies have highlighted berberine, a natural compound, as a promising alternative in antidiabetic therapy, potentially acting through various pathways, including the inhibition of the FOXO1 transcription factor in the gluconeogenesis pathway. However, the specific mechanism by which berberine interacts with FOXO1 remains unclear, and research in this area is relatively limited. Therefore, this study aims to determine the stability of berberine structure with FOXO1 based on RMSD, RMSF, binding energy, and trajectory analysis to determine the potential of berberine to inhibit the gluconeogenesis pathway. This research was conducted by in silico method with molecular docking using AutoDock4.2 and molecular dynamics study using Amber20, then visualized by VMD. Methods: Docking between ligand and FOXO1 receptor was carried out with Autodock4.2. For molecular dynamics simulations, the force fields of DNA.OL15, protein.ff14SB, gaff2, and tip3p were used.
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Official URL or Download Paper: https://link.springer.com/article/10.1007/s00894-0...
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Additional Metadata
Item Type: | Article |
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Divisions: | Faculty of Food Science and Technology |
DOI Number: | https://doi.org/10.1007/s00894-024-06060-6 |
Publisher: | Springer Science and Business Media Deutschland GmbH |
Keywords: | Berberine; Diabetes mellitus; FOXO1; In silico |
Depositing User: | Ms. Azian Edawati Zakaria |
Date Deposited: | 14 Nov 2024 03:28 |
Last Modified: | 14 Nov 2024 03:28 |
Altmetrics: | http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1007/s00894-024-06060-6 |
URI: | http://psasir.upm.edu.my/id/eprint/113615 |
Statistic Details: | View Download Statistic |
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