Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential
Diabetes mellitus (DM) is a metabolic disease caused by improper insulin secretion leading to hyperglycemia. <i>Syzygium cumini</i> has excellent therapeutic properties due to its high levels of phytochemicals. The current research aimed to evaluate the anti-diabetic potential of <i&g...
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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/1420-3049/27/17/5734 |
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| author | Fatima Rashid Anam Javaid Mahmood-ur-Rahman Usman Ali Ashfaq Muhammad Sufyan Abdulrahman Alshammari Metab Alharbi Muhammad Atif Nisar Mohsin Khurshid |
| author_facet | Fatima Rashid Anam Javaid Mahmood-ur-Rahman Usman Ali Ashfaq Muhammad Sufyan Abdulrahman Alshammari Metab Alharbi Muhammad Atif Nisar Mohsin Khurshid |
| author_sort | Fatima Rashid |
| collection | DOAJ |
| description | Diabetes mellitus (DM) is a metabolic disease caused by improper insulin secretion leading to hyperglycemia. <i>Syzygium cumini</i> has excellent therapeutic properties due to its high levels of phytochemicals. The current research aimed to evaluate the anti-diabetic potential of <i>S. cumini</i> plant’s seeds and the top two phytochemicals (kaempferol and gallic acid) were selected for further analysis. These phytochemicals were selected via computational tools and evaluated for α-Glucosidase inhibitory activity via enzymatic assay. Gallic acid (IC<sub>50</sub> 0.37 µM) and kaempferol (IC<sub>50</sub> 0.87 µM) have shown a stronger α-glucosidase inhibitory capacity than acarbose (5.26 µM). In addition, these phytochemicals demonstrated the highest binding energy, hydrogen bonding, protein–ligand interaction and the best MD simulation results at 100 ns compared to acarbose. Furthermore, the ADMET properties of gallic acid and kaempferol also fulfilled the safety criteria. Thus, it was concluded that <i>S. cumini</i> could potentially be used to treat DM. The potential bioactive molecules identified in this study (kaempferol and gallic acid) may be used as lead drugs against diabetes. |
| first_indexed | 2024-03-10T01:28:19Z |
| format | Article |
| id | doaj.art-fafc968831ce486babb9ed775b0f9569 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T01:28:19Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-fafc968831ce486babb9ed775b0f95692023-11-23T13:47:10ZengMDPI AGMolecules1420-30492022-09-012717573410.3390/molecules27175734Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic PotentialFatima Rashid0Anam Javaid1Mahmood-ur-Rahman2Usman Ali Ashfaq3Muhammad Sufyan4Abdulrahman Alshammari5Metab Alharbi6Muhammad Atif Nisar7Mohsin Khurshid8Department of Bioinformatics and Biotechnology, Government College University, Faisalabad 38000, PakistanDepartment of Bioinformatics and Biotechnology, Government College University, Faisalabad 38000, PakistanDepartment of Bioinformatics and Biotechnology, Government College University, Faisalabad 38000, PakistanDepartment of Bioinformatics and Biotechnology, Government College University, Faisalabad 38000, PakistanDepartment of Bioinformatics and Biotechnology, Government College University, Faisalabad 38000, PakistanDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaCollege of Science and Engineering, Flinders University, Bedford Park 5042, AustraliaDepartment of Microbiology, Government College University, Faisalabad 38000, PakistanDiabetes mellitus (DM) is a metabolic disease caused by improper insulin secretion leading to hyperglycemia. <i>Syzygium cumini</i> has excellent therapeutic properties due to its high levels of phytochemicals. The current research aimed to evaluate the anti-diabetic potential of <i>S. cumini</i> plant’s seeds and the top two phytochemicals (kaempferol and gallic acid) were selected for further analysis. These phytochemicals were selected via computational tools and evaluated for α-Glucosidase inhibitory activity via enzymatic assay. Gallic acid (IC<sub>50</sub> 0.37 µM) and kaempferol (IC<sub>50</sub> 0.87 µM) have shown a stronger α-glucosidase inhibitory capacity than acarbose (5.26 µM). In addition, these phytochemicals demonstrated the highest binding energy, hydrogen bonding, protein–ligand interaction and the best MD simulation results at 100 ns compared to acarbose. Furthermore, the ADMET properties of gallic acid and kaempferol also fulfilled the safety criteria. Thus, it was concluded that <i>S. cumini</i> could potentially be used to treat DM. The potential bioactive molecules identified in this study (kaempferol and gallic acid) may be used as lead drugs against diabetes.https://www.mdpi.com/1420-3049/27/17/5734diabetesmolecular dockingphytochemicals |
| spellingShingle | Fatima Rashid Anam Javaid Mahmood-ur-Rahman Usman Ali Ashfaq Muhammad Sufyan Abdulrahman Alshammari Metab Alharbi Muhammad Atif Nisar Mohsin Khurshid Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential Molecules diabetes molecular docking phytochemicals |
| title | Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential |
| title_full | Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential |
| title_fullStr | Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential |
| title_full_unstemmed | Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential |
| title_short | Integrating Pharmacological and Computational Approaches for the Phytochemical Analysis of <em>Syzygium cumini</em> and Its Anti-Diabetic Potential |
| title_sort | integrating pharmacological and computational approaches for the phytochemical analysis of em syzygium cumini em and its anti diabetic potential |
| topic | diabetes molecular docking phytochemicals |
| url | https://www.mdpi.com/1420-3049/27/17/5734 |
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