Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids
The primary objective of this study was to investigate the α-amylase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, chrysin, hesperitin, morin, tricin and vitexycarpin were selected. Acarbose, a known α-amylase inhibitor was used as...
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| Format: | Article |
| Language: | English |
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Bangladesh Pharmacological Society
2014-02-01
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| Series: | Bangladesh Journal of Pharmacology |
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| Online Access: | https://www.banglajol.info/index.php/BJP/article/view/17502 |
| _version_ | 1811286563982671872 |
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| author | Arumugam Madeswaran Kuppusamy Asokkumar Muthuswamy Umamaheswari Thirumalaisamy Sivashanmugam Varadharajan Subhadradevi Puliyath Jagannath |
| author_facet | Arumugam Madeswaran Kuppusamy Asokkumar Muthuswamy Umamaheswari Thirumalaisamy Sivashanmugam Varadharajan Subhadradevi Puliyath Jagannath |
| author_sort | Arumugam Madeswaran |
| collection | DOAJ |
| description | The primary objective of this study was to investigate the α-amylase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, chrysin, hesperitin, morin, tricin and vitexycarpin were selected. Acarbose, a known α-amylase 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 -7.20 kcal/mol to -6.21 kcal/mol when compared with that of the standard (-2.94 kcal/mol). Inhibition constant (5.31 µM to 27.89 µM) and intermolecular energy (-8.99 kcal/mol to -7.41 kcal/mol) of the flavonoids also coincide with the binding energy. The α-amylase inhibitory activity of the selected flavonoids was in order of tricin > hesperitin > vitexycarpin > chrysin > morin > biochanin. These molecular docking analyses could lead to the further development of potent α-amylase inhibitors for the treatment of diabetes. |
| first_indexed | 2024-04-13T03:01:36Z |
| format | Article |
| id | doaj.art-6381e20cbe7040dd9caf0963189dcc06 |
| institution | Directory Open Access Journal |
| issn | 1991-0088 |
| language | English |
| last_indexed | 2024-04-13T03:01:36Z |
| publishDate | 2014-02-01 |
| publisher | Bangladesh Pharmacological Society |
| record_format | Article |
| series | Bangladesh Journal of Pharmacology |
| spelling | doaj.art-6381e20cbe7040dd9caf0963189dcc062022-12-22T03:05:24ZengBangladesh Pharmacological SocietyBangladesh Journal of Pharmacology1991-00882014-02-019110.3329/bjp.v9i1.17502Computational drug design of potential α-amylase inhibitors using some commercially available flavonoidsArumugam Madeswaran0Kuppusamy Asokkumar1Muthuswamy Umamaheswari2Thirumalaisamy 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 α-amylase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, chrysin, hesperitin, morin, tricin and vitexycarpin were selected. Acarbose, a known α-amylase 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 -7.20 kcal/mol to -6.21 kcal/mol when compared with that of the standard (-2.94 kcal/mol). Inhibition constant (5.31 µM to 27.89 µM) and intermolecular energy (-8.99 kcal/mol to -7.41 kcal/mol) of the flavonoids also coincide with the binding energy. The α-amylase inhibitory activity of the selected flavonoids was in order of tricin > hesperitin > vitexycarpin > chrysin > morin > biochanin. These molecular docking analyses could lead to the further development of potent α-amylase inhibitors for the treatment of diabetes.https://www.banglajol.info/index.php/BJP/article/view/17502AcarboseDiabetesBinding energyInhibition constantIntermolecular energy |
| spellingShingle | Arumugam Madeswaran Kuppusamy Asokkumar Muthuswamy Umamaheswari Thirumalaisamy Sivashanmugam Varadharajan Subhadradevi Puliyath Jagannath Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids Bangladesh Journal of Pharmacology Acarbose Diabetes Binding energy Inhibition constant Intermolecular energy |
| title | Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids |
| title_full | Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids |
| title_fullStr | Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids |
| title_full_unstemmed | Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids |
| title_short | Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids |
| title_sort | computational drug design of potential α amylase inhibitors using some commercially available flavonoids |
| topic | Acarbose Diabetes Binding energy Inhibition constant Intermolecular energy |
| url | https://www.banglajol.info/index.php/BJP/article/view/17502 |
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