Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study
Diabetic nephropathy (DN) is a serious diabetes-related complication leading to kidney damage. <i>Cinnamomum tamala</i> (CT), traditionally used in managing diabetes and kidney disorders, has shown potential in treating DN, although its active compounds and mechanisms are not fully under...
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2024-10-01
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| author | Rashmi Singh Nilanchala Sahu Rama Tyagi Perwez Alam Ali Akhtar Ramanpreet Walia Amrish Chandra Swati Madan |
| author_facet | Rashmi Singh Nilanchala Sahu Rama Tyagi Perwez Alam Ali Akhtar Ramanpreet Walia Amrish Chandra Swati Madan |
| author_sort | Rashmi Singh |
| collection | DOAJ |
| description | Diabetic nephropathy (DN) is a serious diabetes-related complication leading to kidney damage. <i>Cinnamomum tamala</i> (CT), traditionally used in managing diabetes and kidney disorders, has shown potential in treating DN, although its active compounds and mechanisms are not fully understood. This study aims to identify CT’s bioactive compounds and explore their therapeutic mechanisms in DN. Active compounds in CT were identified using the Indian Medicinal Plants, Phytochemicals and Therapeutics database, and their potential targets were predicted with PharmMapper. DN-related targets were sourced from GeneCards, and therapeutic targets were identified by intersecting the compound–target and disease–target data. Bioinformatics analyses, including the Kyoto Encyclopedia of Genes and Genomes and Gene Ontology enrichment studies, were performed on these targets. A protein–protein interaction network was constructed using STRING and Cytoscape. Molecular docking and dynamics simulations validated the most promising compound–target interactions. Six active compounds in CT were identified, along with 347 potential therapeutic targets, of which 70 were DN-relevant. Key targets like MMP9, EGFR, and AKT1 were highlighted, and the PPAR and PI3K-AKT signaling pathways were identified as the primary mechanisms through which CT may treat DN. CT shows promise in treating DN by modulating key pathways related to cellular development, inflammation, and metabolism. |
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| institution | Kabale University |
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| publishDate | 2024-10-01 |
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| spelling | doaj-art-b6c56d53f9cd42ffbab22d448857d7992024-11-26T17:57:48ZengMDPI AGCurrent Issues in Molecular Biology1467-30371467-30452024-10-014611118681188910.3390/cimb46110705Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico StudyRashmi Singh0Nilanchala Sahu1Rama Tyagi2Perwez Alam3Ali Akhtar4Ramanpreet Walia5Amrish Chandra6Swati Madan7Amity Institute of Pharmacy, Amity University, Noida 201303, Uttar Pradesh, IndiaSharda School of Pharmacy, Sharda University, Greater Noida 201310, Uttar Pradesh, IndiaGalgotias College of Pharmacy, Greater Noida 201310, Uttar Pradesh, IndiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaAmity Institute of Pharmacy, Amity University, Noida 201303, Uttar Pradesh, IndiaSharda School of Pharmacy, Sharda University, Greater Noida 201310, Uttar Pradesh, IndiaAmity Institute of Pharmacy, Amity University, Noida 201303, Uttar Pradesh, IndiaDiabetic nephropathy (DN) is a serious diabetes-related complication leading to kidney damage. <i>Cinnamomum tamala</i> (CT), traditionally used in managing diabetes and kidney disorders, has shown potential in treating DN, although its active compounds and mechanisms are not fully understood. This study aims to identify CT’s bioactive compounds and explore their therapeutic mechanisms in DN. Active compounds in CT were identified using the Indian Medicinal Plants, Phytochemicals and Therapeutics database, and their potential targets were predicted with PharmMapper. DN-related targets were sourced from GeneCards, and therapeutic targets were identified by intersecting the compound–target and disease–target data. Bioinformatics analyses, including the Kyoto Encyclopedia of Genes and Genomes and Gene Ontology enrichment studies, were performed on these targets. A protein–protein interaction network was constructed using STRING and Cytoscape. Molecular docking and dynamics simulations validated the most promising compound–target interactions. Six active compounds in CT were identified, along with 347 potential therapeutic targets, of which 70 were DN-relevant. Key targets like MMP9, EGFR, and AKT1 were highlighted, and the PPAR and PI3K-AKT signaling pathways were identified as the primary mechanisms through which CT may treat DN. CT shows promise in treating DN by modulating key pathways related to cellular development, inflammation, and metabolism.https://www.mdpi.com/1467-3045/46/11/705diabetic nephropathy<i>Cinnamomum tamala</i>IMPPAT databaseSTRINGmolecular dockingmolecular dynamics simulation |
| spellingShingle | Rashmi Singh Nilanchala Sahu Rama Tyagi Perwez Alam Ali Akhtar Ramanpreet Walia Amrish Chandra Swati Madan Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study Current Issues in Molecular Biology diabetic nephropathy <i>Cinnamomum tamala</i> IMPPAT database STRING molecular docking molecular dynamics simulation |
| title | Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study |
| title_full | Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study |
| title_fullStr | Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study |
| title_full_unstemmed | Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study |
| title_short | Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of <i>Cinnamomum tamala</i> in Diabetic Nephropathy Treatment: An In Silico Study |
| title_sort | integrative network pharmacology molecular docking and dynamics simulations reveal the mechanisms of i cinnamomum tamala i in diabetic nephropathy treatment an in silico study |
| topic | diabetic nephropathy <i>Cinnamomum tamala</i> IMPPAT database STRING molecular docking molecular dynamics simulation |
| url | https://www.mdpi.com/1467-3045/46/11/705 |
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