Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors
Diabetes mellitus is a life-threatening non-communicable disease that affects all age groups. Despite the increased attention it has received in recent years, the number of diabetic patients has grown exponentially. These increased cases are attributed to essential enzymes involved in blood glucose...
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MDPI AG
2022-08-01
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| author | Onikepe Deborah Owoseeni Rajesh B. Patil Prajakta M. Phage Ruth Mosunmola Ogboye Marcus Durojaye Ayoola Samson Oluwaseyi Famuyiwa Felix Olusegun Gboyero Derek Tantoh Ndinteh Kolade Olatubosun Faloye |
| author_facet | Onikepe Deborah Owoseeni Rajesh B. Patil Prajakta M. Phage Ruth Mosunmola Ogboye Marcus Durojaye Ayoola Samson Oluwaseyi Famuyiwa Felix Olusegun Gboyero Derek Tantoh Ndinteh Kolade Olatubosun Faloye |
| author_sort | Onikepe Deborah Owoseeni |
| collection | DOAJ |
| description | Diabetes mellitus is a life-threatening non-communicable disease that affects all age groups. Despite the increased attention it has received in recent years, the number of diabetic patients has grown exponentially. These increased cases are attributed to essential enzymes involved in blood glucose regulation. In this study, we attempt to reveal the aldose reductase inhibitory potential of xanthones isolated from African medicinal plants. Ensemble docking, molecular dynamics simulation, density functional theory (DFT), and ADMET methods were employed to identify drug candidates as aldose reductase inhibitors. The ensemble docking results identified mangostenone B, bangangxanthone A, smeathxanthone B, mangostenone A, and allanxanthone B as potent inhibitors against the aldose reductase enzyme. Molecular dynamics studies showed the xanthones established better binding mode and affinities against the enzyme. Moreover, the electronic properties of the xanthones explained their good pharmacological potentials. Therefore, our findings suggest that the hit molecules be investigated in vitro and in vivo for drug development against aldose reductase. |
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| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-03-10T00:21:26Z |
| publishDate | 2022-08-01 |
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| record_format | Article |
| series | Computation |
| spelling | doaj.art-0bcfcd5e9a6b4006bb0055d830f143b22023-11-23T15:41:25ZengMDPI AGComputation2079-31972022-08-0110914610.3390/computation10090146Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase InhibitorsOnikepe Deborah Owoseeni0Rajesh B. Patil1Prajakta M. Phage2Ruth Mosunmola Ogboye3Marcus Durojaye Ayoola4Samson Oluwaseyi Famuyiwa5Felix Olusegun Gboyero6Derek Tantoh Ndinteh7Kolade Olatubosun Faloye8Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife 220282, NigeriaSinhgad Technical Education Society’s, Sinhgad College of Pharmacy, Vadgaon (Bk), Pune 411041, Maharashtra, IndiaSinhgad Technical Education Society’s, Smt. Kashibai Navale College of Pharmacy, Kondhwa (Bk), Pune 411048, Maharashtra, IndiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife 220282, NigeriaDepartment of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife 220282, NigeriaDepartment of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife 220101, NigeriaDepartment of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife 220101, NigeriaCentre for Natural Product Research, Department of Chemical Sciences, Faculty of Sciences, Doornfortein Campus, University of Johannesburg, P.O. Box 17011, Johannesburg 2028, South AfricaDepartment of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife 220101, NigeriaDiabetes mellitus is a life-threatening non-communicable disease that affects all age groups. Despite the increased attention it has received in recent years, the number of diabetic patients has grown exponentially. These increased cases are attributed to essential enzymes involved in blood glucose regulation. In this study, we attempt to reveal the aldose reductase inhibitory potential of xanthones isolated from African medicinal plants. Ensemble docking, molecular dynamics simulation, density functional theory (DFT), and ADMET methods were employed to identify drug candidates as aldose reductase inhibitors. The ensemble docking results identified mangostenone B, bangangxanthone A, smeathxanthone B, mangostenone A, and allanxanthone B as potent inhibitors against the aldose reductase enzyme. Molecular dynamics studies showed the xanthones established better binding mode and affinities against the enzyme. Moreover, the electronic properties of the xanthones explained their good pharmacological potentials. Therefore, our findings suggest that the hit molecules be investigated in vitro and in vivo for drug development against aldose reductase.https://www.mdpi.com/2079-3197/10/9/146aldose reductasexanthonemolecular dynamics simulationdensity functional theory |
| spellingShingle | Onikepe Deborah Owoseeni Rajesh B. Patil Prajakta M. Phage Ruth Mosunmola Ogboye Marcus Durojaye Ayoola Samson Oluwaseyi Famuyiwa Felix Olusegun Gboyero Derek Tantoh Ndinteh Kolade Olatubosun Faloye Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors Computation aldose reductase xanthone molecular dynamics simulation density functional theory |
| title | Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors |
| title_full | Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors |
| title_fullStr | Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors |
| title_full_unstemmed | Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors |
| title_short | Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors |
| title_sort | computational assessment of xanthones from african medicinal plants as aldose reductase inhibitors |
| topic | aldose reductase xanthone molecular dynamics simulation density functional theory |
| url | https://www.mdpi.com/2079-3197/10/9/146 |
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