Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches
In the present study, the anti-diabetic potential of <i>Ocimum tenuiflorum</i> was investigated using computational techniques for α-glucosidase, α-amylase, aldose reductase, and glycation at multiple stages. It aimed to elucidate the mechanism by which phytocompounds of <i>O. tenu...
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MDPI AG
2022-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/19/6222 |
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| author | Reshma Mary Martiz Shashank M. Patil Deepika Thirumalapura Hombegowda Abdullah M. Shbeer Taha Alqadi Mohammed Al-Ghorbani Ramith Ramu Ashwini Prasad |
| author_facet | Reshma Mary Martiz Shashank M. Patil Deepika Thirumalapura Hombegowda Abdullah M. Shbeer Taha Alqadi Mohammed Al-Ghorbani Ramith Ramu Ashwini Prasad |
| author_sort | Reshma Mary Martiz |
| collection | DOAJ |
| description | In the present study, the anti-diabetic potential of <i>Ocimum tenuiflorum</i> was investigated using computational techniques for α-glucosidase, α-amylase, aldose reductase, and glycation at multiple stages. It aimed to elucidate the mechanism by which phytocompounds of <i>O. tenuiflorum</i> treat diabetes mellitus using concepts of druglikeness and pharmacokinetics, molecular docking simulations, molecular dynamics simulations, and binding free energy studies. Isoeugenol is a phenylpropene, propenyl-substituted guaiacol found in the essential oils of plants. During molecular docking modelling, isoeugenol was found to inhibit all the target enzymes, with a higher binding efficiency than standard drugs. Furthermore, molecular dynamic experiments revealed that isoeugenol was more stable in the binding pockets than the standard drugs used. Since our aim was to discover a single lead molecule with a higher binding efficiency and stability, isoeugenol was selected. In this context, our study stands in contrast to other computational studies that report on more than one compound, making it difficult to offer further analyses. To summarize, we recommend isoeugenol as a potential widely employed lead inhibitor of α-glucosidase, α-amylase, aldose reductase, and glycation based on the results of our in silico studies, therefore revealing a novel phytocompound for the effective treatment of hyperglycemia and diabetes mellitus. |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T21:26:34Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-667d7fab38254ad2acb80c8d42c049d82023-11-23T21:07:46ZengMDPI AGMolecules1420-30492022-09-012719622210.3390/molecules27196222Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling ApproachesReshma Mary Martiz0Shashank M. Patil1Deepika Thirumalapura Hombegowda2Abdullah M. Shbeer3Taha Alqadi4Mohammed Al-Ghorbani5Ramith Ramu6Ashwini Prasad7Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, IndiaDepartment of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, IndiaDepartment of Pharmacology, School of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, IndiaDepartment of Surgery, Faculty of Medicine, Jazan University, Jazan 45142, Saudi ArabiaDepartment of Biology, Adham University College, Umm Al-Qura University, Makkah 21955, Saudi ArabiaDepartment of Chemistry, College of Science and Arts, Ulla, Taibah University, Madina 41477, Saudi ArabiaDepartment of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, IndiaDepartment of Microbiology, School of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, IndiaIn the present study, the anti-diabetic potential of <i>Ocimum tenuiflorum</i> was investigated using computational techniques for α-glucosidase, α-amylase, aldose reductase, and glycation at multiple stages. It aimed to elucidate the mechanism by which phytocompounds of <i>O. tenuiflorum</i> treat diabetes mellitus using concepts of druglikeness and pharmacokinetics, molecular docking simulations, molecular dynamics simulations, and binding free energy studies. Isoeugenol is a phenylpropene, propenyl-substituted guaiacol found in the essential oils of plants. During molecular docking modelling, isoeugenol was found to inhibit all the target enzymes, with a higher binding efficiency than standard drugs. Furthermore, molecular dynamic experiments revealed that isoeugenol was more stable in the binding pockets than the standard drugs used. Since our aim was to discover a single lead molecule with a higher binding efficiency and stability, isoeugenol was selected. In this context, our study stands in contrast to other computational studies that report on more than one compound, making it difficult to offer further analyses. To summarize, we recommend isoeugenol as a potential widely employed lead inhibitor of α-glucosidase, α-amylase, aldose reductase, and glycation based on the results of our in silico studies, therefore revealing a novel phytocompound for the effective treatment of hyperglycemia and diabetes mellitus.https://www.mdpi.com/1420-3049/27/19/6222diabetes mellitus<i>Ocimum tenuiflorum</i>isoeugenolin silico approachmolecular dockingmolecular dynamics simulations |
| spellingShingle | Reshma Mary Martiz Shashank M. Patil Deepika Thirumalapura Hombegowda Abdullah M. Shbeer Taha Alqadi Mohammed Al-Ghorbani Ramith Ramu Ashwini Prasad Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches Molecules diabetes mellitus <i>Ocimum tenuiflorum</i> isoeugenol in silico approach molecular docking molecular dynamics simulations |
| title | Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches |
| title_full | Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches |
| title_fullStr | Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches |
| title_full_unstemmed | Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches |
| title_short | Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from <i>Ocimum tenuiflorum</i>: A Combination of Pharmacokinetics and Molecular Modelling Approaches |
| title_sort | phyto computational intervention of diabetes mellitus at multiple stages using isoeugenol from i ocimum tenuiflorum i a combination of pharmacokinetics and molecular modelling approaches |
| topic | diabetes mellitus <i>Ocimum tenuiflorum</i> isoeugenol in silico approach molecular docking molecular dynamics simulations |
| url | https://www.mdpi.com/1420-3049/27/19/6222 |
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