Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of Cinnamomum tamala in Diabetic Nephropathy Treatment: An In Silico Study
2024
Rashmi Singh | Nilanchala Sahu | Rama Tyagi | Perwez Alam | Ali Akhtar | Ramanpreet Walia | Amrish Chandra | Swati Madan
Diabetic nephropathy (DN) is a serious diabetes-related complication leading to kidney damage. Cinnamomum tamala (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&rsquo: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&ndash:target and disease&ndash:target data. Bioinformatics analyses, including the Kyoto Encyclopedia of Genes and Genomes and Gene Ontology enrichment studies, were performed on these targets. A protein&ndash:protein interaction network was constructed using STRING and Cytoscape. Molecular docking and dynamics simulations validated the most promising compound&ndash: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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