In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids
The primary objective of this study was to investigate the aldose reductase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, butein, esculatin, fisetin and herbacetin were selected. Epalrestat, a known aldose reductase inhibitor was u...
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| Format: | Article |
| Language: | English |
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Bangladesh Pharmacological Society
2012-11-01
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| Series: | Bangladesh Journal of Pharmacology |
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| Online Access: | https://www.banglajol.info/index.php/BJP/article/view/12314 |
| _version_ | 1811317914119176192 |
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| author | Arumugam Madeswaran Muthuswamy Umamaheswari Kuppusamy Asokkumar Thirumalaisamy Sivashanmugam Varadharajan Subhadradevi Puliyath Jagannath |
| author_facet | Arumugam Madeswaran Muthuswamy Umamaheswari Kuppusamy Asokkumar Thirumalaisamy Sivashanmugam Varadharajan Subhadradevi Puliyath Jagannath |
| author_sort | Arumugam Madeswaran |
| collection | DOAJ |
| description | The primary objective of this study was to investigate the aldose reductase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, butein, esculatin, fisetin and herbacetin were selected. Epalrestat, a known aldose reductase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -9.33 kcal/mol to -7.23 kcal/mol when compared with that of the standard (-8.73 kcal/mol). Inhibition constant (144.13 µM to 4.98 µM) and intermolecular energy (-11.42 kcal/mol to -7.83 kcal/mol) of the flavonoids also coincide with the binding energy. All the selected flavonoids contributed aldose reductase inhibitory activity because of its structural properties. These molecular docking analyses could lead to the further development of potent aldose reductase inhibitors for the treatment of diabetes. |
| first_indexed | 2024-04-13T12:16:40Z |
| format | Article |
| id | doaj.art-e838b32d0956481a813750a517323d56 |
| institution | Directory Open Access Journal |
| issn | 1991-0088 |
| language | English |
| last_indexed | 2024-04-13T12:16:40Z |
| publishDate | 2012-11-01 |
| publisher | Bangladesh Pharmacological Society |
| record_format | Article |
| series | Bangladesh Journal of Pharmacology |
| spelling | doaj.art-e838b32d0956481a813750a517323d562022-12-22T02:47:20ZengBangladesh Pharmacological SocietyBangladesh Journal of Pharmacology1991-00882012-11-017410.3329/bjp.v7i4.12314In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoidsArumugam Madeswaran0Muthuswamy Umamaheswari1Kuppusamy Asokkumar2Thirumalaisamy Sivashanmugam3Varadharajan Subhadradevi4Puliyath Jagannath5Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil NaduDepartment of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil NaduDepartment of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil NaduDepartment of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil NaduDepartment of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil NaduDepartment of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil NaduThe primary objective of this study was to investigate the aldose reductase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, butein, esculatin, fisetin and herbacetin were selected. Epalrestat, a known aldose reductase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -9.33 kcal/mol to -7.23 kcal/mol when compared with that of the standard (-8.73 kcal/mol). Inhibition constant (144.13 µM to 4.98 µM) and intermolecular energy (-11.42 kcal/mol to -7.83 kcal/mol) of the flavonoids also coincide with the binding energy. All the selected flavonoids contributed aldose reductase inhibitory activity because of its structural properties. These molecular docking analyses could lead to the further development of potent aldose reductase inhibitors for the treatment of diabetes.https://www.banglajol.info/index.php/BJP/article/view/12314Binding energyInhibition constantIntermolecular energyLigands |
| spellingShingle | Arumugam Madeswaran Muthuswamy Umamaheswari Kuppusamy Asokkumar Thirumalaisamy Sivashanmugam Varadharajan Subhadradevi Puliyath Jagannath In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids Bangladesh Journal of Pharmacology Binding energy Inhibition constant Intermolecular energy Ligands |
| title | In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids |
| title_full | In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids |
| title_fullStr | In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids |
| title_full_unstemmed | In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids |
| title_short | In silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids |
| title_sort | in silico docking studies of aldose reductase inhibitory activity of commercially available flavonoids |
| topic | Binding energy Inhibition constant Intermolecular energy Ligands |
| url | https://www.banglajol.info/index.php/BJP/article/view/12314 |
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