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Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis

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Abstract

Acute pancreatitis (AP) is an acute inflammatory gastrointestinal disease, the mortality and morbility of which has been on the increase in the past years. Spermidine, a natural polyamine, has a wide range of pharmacological effects including anti-inflammation, antioxidation, anti-aging, and anti-tumorigenic. This study aimed to investigate the reliable targets and molecular mechanisms of spermidine in treating AP. By employing computational biology methods including network pharmacology, molecular docking, and molecular dynamics (MD) simulations, we explored the potential targets of spermidine in improving AP with dietary supplementation. The computational biology results revealed that spermidine had high degrees (degree: 18, betweenness: 38.91; degree: 18, betweenness: 206.41) and stable binding free energy (ΔGbind: − 12.81 ± 0.55 kcal/mol, − 15.00 ± 1.00 kcal/mol) with acetylcholinesterase (AchE) and serotonin transporter (5-HTT). Experimental validation demonstrates that spermidine treatment could reduce the necrosis and AchE activity in pancreatic acinar cells. Cellular thermal shift assay (CETSA) results revealed that spermidine could bind to and stabilize the 5-HTT protein in acinar cells. Moreover, spermidine treatment impeded the rise of the expression of 5-HTT in pancreatic tissues of caerulein induced acute pancreatitis mice. In conclusion, serotonin transporter might be a reliable target of spermidine in treating AP. This study provides new idea for the exploration of potential targets of natural compounds.

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Funding

This work was supported by National Natural Science Foundation of China (No. 82100684), natural Science Foundation of Chongqing China (CSTB2022NSCQ-MSX1493), Guizhou Provincial Science and Technology Project (No. QKHJC [2020]1Y382), and Chongqing University of Technology Postgraduate Quality Development Action Plan Funding Results (gzlcx 20232115).

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  1. Yan Shen and Hongtao Duan have contributed equally to this work.

Authors and Affiliations

  1. Department of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 405400, China

    Yan Shen, Hongtao Duan, Lu Yuan, Aiminuer Asikaer, Yiyuan Liu, Yuanqiang Wang & Zhihua Lin

  2. Chongqing Key Laboratory of Medicinal Chemistry and Molecular Pharmacology, Department of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 405400, People’s Republic of China

    Yan Shen, Yuanqiang Wang & Zhihua Lin

  3. Department of Pharmacy, Guizhou Provincial People’s Hospital, Guiyang, 550002, China

    Rui Zhang

  4. Department of Hepatobiliary Surgery II, Guizhou Provincial People’s Hospital, Guiyang, 550002, China

    Yang Liu

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Yan Shen and Hongtao Duan designed the study, performed the main experiments and drafted the manuscript. Lu Yuan, Aiminuer Asikaer, and Yiyuan Liu did literature search and analyzed the data. Rui Zhang, Yang Liu and Yuanqiang Wang revised the manuscript. Zhihua Lin obtained the financial support for the project leading to this publication, supervised the experiments, and revised the manuscript. All authors reviewed the manuscript.

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Shen, Y., Duan, H., Yuan, L. et al. Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis. Mol Divers (2023). https://doi.org/10.1007/s11030-023-10698-4

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