Abstract
Neurological disorders pose significant challenges in terms of treatment options, necessitating the exploration of novel therapeutic approaches. Trigonelline, a naturally occurring alkaloid found in various plants, has emerged as a potential treatment option. It has also been reported that trigonelline is involved in several pathways like; Oxidative Stress and Antioxidant, Inflammatory, Neuroprotection and Neurotrophic, Mitochondrial Function and Energy Metabolism. This study aims to investigate the therapeutic potential of trigonelline for diverse neurological disorders using a molecular docking approach. Molecular docking simulations were performed to predict the binding affinity and interaction between trigonelline and target proteins implicated in neurological disorders. The structural requirements for effective binding were also explored. The molecular docking results revealed strong binding interactions and favorable binding affinities between trigonelline and the target proteins involved in diverse neurological disorders like Alzheimer’s disease, Parkinson’s disease, epilepsy, and depression etc. The predicted binding modes provided insights into the key molecular interactions governing the ligand-protein complexes. The findings suggest that trigonelline holds promise as a therapeutic approach for several neurological disorders. The molecular docking approach employed in this study provides a valuable tool for rational drug design and optimization of trigonelline-based compounds. Further experimental validation and preclinical studies are warranted to confirm the efficacy and safety of trigonelline as a potential treatment option, paving the way for the development of more effective and targeted therapies for neurological disorders.
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The study conception and design were a collaborative effort involving all authors. Syeda Rehana Zia, Muhammad Wasim, and Saara Ahmad were responsible for material preparation, data collection, and analysis. The initial draft of the manuscript was jointly written by Syeda Rehana Zia and Muhammad Wasim, and all authors provided feedback on earlier versions of the manuscript. The final manuscript was thoroughly reviewed and approved by all authors, including Saara Ahmad.
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Zia, S.R., Wasim, M. & Ahmad, S. Unlocking therapeutic potential of trigonelline through molecular docking as a promising approach for treating diverse neurological disorders. Metab Brain Dis 38, 2721–2733 (2023). https://doi.org/10.1007/s11011-023-01304-5
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DOI: https://doi.org/10.1007/s11011-023-01304-5