In Silico Study of Mangostin Compounds and Its Derivatives as Inhibitors of α-Glucosidase Enzymes for Anti-Diabetic Studies

Diabetes is a chronic disease with a high mortality rate worldwide and can cause other diseases such as kidney damage, narrowing of blood vessels, and heart disease. The concomitant use of drugs such as metformin, sulfonylurea, miglitol, and acarbose may cause side effects with long-term administrat...

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Bibliographic Details
Published in:Biology (Basel, Switzerland) Switzerland), 2022-12, Vol.11 (12), p.1837
Main Authors: Maulana, Ahmad Fariz, Sriwidodo, Sriwidodo, Rukayadi, Yaya, Maksum, Iman Permana
Format: Article
Language:English
Subjects:
Acarbose
anti-diabetic
Blood vessels
Diabetes
Diabetes mellitus
Energy
Enzyme inhibitors
Enzymes
Glucose
Heart diseases
Hydrogen bonding
Hypoglycemia
in silico
Insulin
Ligands
mangostin
Metformin
Miglitol
Protein structure
Proteins
Side effects
Simulation
Software
Sulfonylurea
α-Glucosidase
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Summary:Diabetes is a chronic disease with a high mortality rate worldwide and can cause other diseases such as kidney damage, narrowing of blood vessels, and heart disease. The concomitant use of drugs such as metformin, sulfonylurea, miglitol, and acarbose may cause side effects with long-term administration. Therefore, natural ingredients are the best choice, considering that their long-term side effects are not significant. One of the compounds that can be used as a candidate antidiabetic is mangostin; however, information on the molecular mechanism needs to be further analyzed through molecular docking, simulating molecular dynamics, and testing the in silico antidiabetic potential. This study focused on modeling the protein structure, molecular docking, and molecular dynamics simulations and analyses. This process produces RMSD values, free energies, and intermolecular hydrogen bonding. Based on the analysis results, all molecular dynamics simulations can occur under physiological conditions, and γ-mangostin is the best among the test compounds.
ISSN:2079-7737
2079-7737
DOI:10.3390/biology11121837