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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| Format: | Article |
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MDPI AG
2022
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| Online Access: | http://psasir.upm.edu.my/id/eprint/101937/ |
| _version_ | 1848863671771463680 |
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| author | Maulana, Ahmad Fariz Sriwidodo, Sriwidodo Rukayadi, Yaya Maksum, Iman Permana |
| author_facet | Maulana, Ahmad Fariz Sriwidodo, Sriwidodo Rukayadi, Yaya Maksum, Iman Permana |
| author_sort | Maulana, Ahmad Fariz |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T13:36:38Z |
| format | Article |
| id | upm-101937 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T13:36:38Z |
| publishDate | 2022 |
| publisher | MDPI AG |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-1019372023-06-08T08:27:31Z http://psasir.upm.edu.my/id/eprint/101937/ In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies Maulana, Ahmad Fariz Sriwidodo, Sriwidodo Rukayadi, Yaya Maksum, Iman Permana 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. MDPI AG 2022-12-16 Article PeerReviewed Maulana, Ahmad Fariz and Sriwidodo, Sriwidodo and Rukayadi, Yaya and Maksum, Iman Permana (2022) In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies. Biology, 11 (12). art. no. 1837. pp. 1-12. ISSN 2079-7737 https://www.mdpi.com/2079-7737/11/12/1837 10.3390/biology11121837 |
| spellingShingle | Maulana, Ahmad Fariz Sriwidodo, Sriwidodo Rukayadi, Yaya Maksum, Iman Permana In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| title | In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| title_full | In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| title_fullStr | In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| title_full_unstemmed | In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| title_short | In silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| title_sort | in silico study of mangostin compounds and its derivatives as inhibitors of α-glucosidase enzymes for anti-diabetic studies |
| url | http://psasir.upm.edu.my/id/eprint/101937/ http://psasir.upm.edu.my/id/eprint/101937/ http://psasir.upm.edu.my/id/eprint/101937/ |