Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation
Coumarin derivatives (CDs) possess diverse pharmacological properties, but their antidiabetic potential is not fully explored. In this perspective, we selected 108 plant-derived CDs and investigated their antidiabetic potency, taking a panel of putative targets: AKT1, ACACB, CDK4, α-amylase, GLUT1,...
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Taylor & Francis Group
2025-12-01
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| Series: | Journal of Taibah University for Science |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/16583655.2024.2439113 |
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| author | Prachi Rani Sahu Dhananjay Kumar Tanty Susanta Kumar Sahu |
| author_facet | Prachi Rani Sahu Dhananjay Kumar Tanty Susanta Kumar Sahu |
| author_sort | Prachi Rani Sahu |
| collection | DOAJ |
| description | Coumarin derivatives (CDs) possess diverse pharmacological properties, but their antidiabetic potential is not fully explored. In this perspective, we selected 108 plant-derived CDs and investigated their antidiabetic potency, taking a panel of putative targets: AKT1, ACACB, CDK4, α-amylase, GLUT1, and PTP1B in a computer-aided drug design (CADD) platform. In addition, predicted toxicity, pharmacokinetics, bioavailability, and drug ability profiles of CDs. Further, molecular dynamics (MD) simulations were employed to observe the dynamic behaviour of the two potential CDs (sanandajin or SANA, sinkianone or SINK) and standards (glimepiride or G and resveratrol or RESV) with AKT1 at 100 nanoseconds. Overall, findings reveal that SANA and SINK exhibited stronger binding affinities with AKT1 than standards with lesser toxicity and favorable drug-ability profiles to use as bioactive therapeutic agents for the management of diabetics. The systematic CADD analyses are able to locate potential CDs and encourage further experimental studies for mainstream applications. |
| format | Article |
| id | doaj-art-5539b2f21a834e4e812465c28d2e317e |
| institution | OA Journals |
| issn | 1658-3655 |
| language | English |
| publishDate | 2025-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Journal of Taibah University for Science |
| spelling | doaj-art-5539b2f21a834e4e812465c28d2e317e2025-08-20T02:34:47ZengTaylor & Francis GroupJournal of Taibah University for Science1658-36552025-12-0119110.1080/16583655.2024.2439113Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulationPrachi Rani Sahu0Dhananjay Kumar Tanty1Susanta Kumar Sahu2University Department of Pharmaceutical Sciences, Utkal University, Vani Vihar, Bhubaneswar, IndiaUniversity Department of Pharmaceutical Sciences, Utkal University, Vani Vihar, Bhubaneswar, IndiaUniversity Department of Pharmaceutical Sciences, Utkal University, Vani Vihar, Bhubaneswar, IndiaCoumarin derivatives (CDs) possess diverse pharmacological properties, but their antidiabetic potential is not fully explored. In this perspective, we selected 108 plant-derived CDs and investigated their antidiabetic potency, taking a panel of putative targets: AKT1, ACACB, CDK4, α-amylase, GLUT1, and PTP1B in a computer-aided drug design (CADD) platform. In addition, predicted toxicity, pharmacokinetics, bioavailability, and drug ability profiles of CDs. Further, molecular dynamics (MD) simulations were employed to observe the dynamic behaviour of the two potential CDs (sanandajin or SANA, sinkianone or SINK) and standards (glimepiride or G and resveratrol or RESV) with AKT1 at 100 nanoseconds. Overall, findings reveal that SANA and SINK exhibited stronger binding affinities with AKT1 than standards with lesser toxicity and favorable drug-ability profiles to use as bioactive therapeutic agents for the management of diabetics. The systematic CADD analyses are able to locate potential CDs and encourage further experimental studies for mainstream applications.https://www.tandfonline.com/doi/10.1080/16583655.2024.2439113Diabetes mellitusnatural remedy for diabeticcoumarin derivativesmolecular docking and MD simulationtoxicity and drug-ability profilesfrontiers orbital analysis |
| spellingShingle | Prachi Rani Sahu Dhananjay Kumar Tanty Susanta Kumar Sahu Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation Journal of Taibah University for Science Diabetes mellitus natural remedy for diabetic coumarin derivatives molecular docking and MD simulation toxicity and drug-ability profiles frontiers orbital analysis |
| title | Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation |
| title_full | Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation |
| title_fullStr | Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation |
| title_full_unstemmed | Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation |
| title_short | Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation |
| title_sort | coumarin derivatives against diabetics a systematic target specific drug repurposing approach via molecular docking dynamic simulation |
| topic | Diabetes mellitus natural remedy for diabetic coumarin derivatives molecular docking and MD simulation toxicity and drug-ability profiles frontiers orbital analysis |
| url | https://www.tandfonline.com/doi/10.1080/16583655.2024.2439113 |
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