COMPARATIVE MOLECULAR DOCKING STUDY OF ASPIRIN AND IBUPROFEN BINDING TO RESISTIN: IMPLICATIONS FOR ANTI-INFLAMMATORY EFFECTS AND INSULIN RESISTANCE
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Keywords
Resistin, Molecular Docking, Nonsteroidal Anti-inflammatory Drugs (NSAIDs), Insulin Resistance
Abstract
Background: Resistin, a hormone associated with obesity, chronic inflammation, and insulin resistance, plays a crucial role in metabolic and inflammatory pathways. Nonsteroidal anti-inflammatory drugs (NSAIDs) like aspirin and ibuprofen are widely used for their anti-inflammatory properties and may interact with resistin to modulate inflammation and insulin resistance.
Objectives: This study aims to compare the molecular docking interactions of aspirin and ibuprofen with resistin to determine their binding affinities, interaction modes, and potential impacts on resistin's structure and function. The study also seeks to evaluate the implications of these interactions for managing obesity-related inflammation and insulin resistance.
Methods: Molecular docking simulations were performed using Molegro Virtual Docker (MVD) and UCSF Chimera. The crystal structure of resistin (PDB ID: 1IRF) was obtained from the Protein Data Bank. Aspirin and ibuprofen were prepared and optimized as ligands, and the active site of resistin was identified. Docking simulations were conducted to assess binding affinities and interaction modes, with results visualized and analyzed for hydrogen bonding and active site interactions.
Results: Both aspirin and ibuprofen exhibited strong binding affinities for resistin, with ibuprofen showing a slightly higher affinity (MolDock score of -81.6732) compared to aspirin (MolDock score of -81.2585). Aspirin formed one hydrogen bond with Thr37, while ibuprofen formed two hydrogen bonds with Ser65 and Cys56, indicating more stable interactions. The distinct sets of interacting residues for each ligand suggest different binding mechanisms and potential impacts on resistin's conformation and function.
Conclusion: The study reveals that aspirin and ibuprofen can strongly bind to resistin, with ibuprofen demonstrating slightly stronger and more stable interactions. These differential interactions may influence resistin's role in inflammation and insulin resistance, offering potential therapeutic avenues for managing these conditions. Further experimental validation is needed to confirm the functional consequences of these interactions in vivo, which could inform the development of targeted therapies for chronic inflammatory diseases and metabolic disorders.
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Dr Shazia Dawood
Assistant Professor, Department Of Pharmacy And Allied Health Sciences, Iqra University North Campus, Karachi, Pakistan.
Humaira Sharif
Senior Lecturer, Department Of Biochemistry, United Medical And Dental College, Karachi.
Syed Ziyad Furqan
Senior Lecturer, Department Of Human Nutrition And Dietetics, Iqra University North Campus, Karachi, Pakistan.