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多酚 ›› 2019, Vol. 1 ›› Issue (1): 62-69.

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In silico study of wine anthocyanins and their polymeric pigments on human pancreatic α-amylase and salivary α-amylase

Lingxi Li 1 , Shuting Zhang 1 , Baoshan Sun 1,2*   

  1. 1. School of Functional Food and Wine, Shenyang Pharmaceutical University, Shenyang 110016, China; 2. Pólo Dois Portos, Instituto National de Investigação Agrária e Veterinária, I.P., Quinta da Almoinha, Dois Portos 2565-191, Portugal
  • 出版日期:2019-04-16 发布日期:2019-10-28

In silico study of wine anthocyanins and their polymeric pigments on human pancreatic α-amylase and salivary α-amylase

Lingxi Li 1 , Shuting Zhang 1 , Baoshan Sun 1,2*   

  1. 1. School of Functional Food and Wine, Shenyang Pharmaceutical University, Shenyang 110016, China; 2. Pólo Dois Portos, Instituto National de Investigação Agrária e Veterinária, I.P., Quinta da Almoinha, Dois Portos 2565-191, Portugal
  • Online:2019-04-16 Published:2019-10-28
  • Contact: Baoshan Sun (sun.baoshan@iniav.pt)

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摘要： Polyphenols, such as procyanidins and anthocyanins, as natural α-amylase inhibitors, have been extremely studied about their inhibitory activity in vitro. In this work, molecular docking was used to explore the efficacy of wine anthocyanins and their polymeric pigments to inhibit human pancreatic α-amylase (HPA) and salivary α-amylase (HSA). Three residues, ASP197, GLU233 and ASP300 were proposed as main interacting residues with both HPA and HSA. Hydrogen bonds, π-π stacking, hydrophobic interaction and electrostatic interaction played important roles in binding. Polymeric pigments showed stronger affinity with HPA and might be a potential α-amylase inhibitor. Moreover, according to the docking result of HSA, polymeric pigments exhibited more impact on astringency than anthocyanins.

关键词: α-amylase, anthocyanin, molecular docking, polymeric pigment

Abstract: Polyphenols, such as procyanidins and anthocyanins, as natural α-amylase inhibitors, have been extremely studied about their inhibitory activity in vitro. In this work, molecular docking was used to explore the efficacy of wine anthocyanins and their polymeric pigments to inhibit human pancreatic α-amylase (HPA) and salivary α-amylase (HSA). Three residues, ASP197, GLU233 and ASP300 were proposed as main interacting residues with both HPA and HSA. Hydrogen bonds, π-π stacking, hydrophobic interaction and electrostatic interaction played important roles in binding. Polymeric pigments showed stronger affinity with HPA and might be a potential α-amylase inhibitor. Moreover, according to the docking result of HSA, polymeric pigments exhibited more impact on astringency than anthocyanins.

Key words: α-amylase, anthocyanin, molecular docking, polymeric pigment

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