In silico study of garlic (Allium sativum L.)-derived compounds molecular interactions with α-glucosidase

In Silico Pharmacology volume 9, Article number: 11 (2021) Cite this article

Abstract

Diabetes mellitus is a metabolic syndrome characterized by elevated blood glucose. The α-glucosidase enzyme is responsible for the hydrolysis of carbohydrates. This in silico study aimed to evaluate the inhibitory effects of the isolated compounds from Allium sativum L. on α-glucosidase. At first, sulfur and phenolic compounds of A. sativum L. were obtained from PubChem database, and α-glucosidase enzyme structure was obtained from Protein Data Bank. Toxicity class of compounds and the Lipinski parameter were predicted by Toxtree and Protox II and the Swiss ADME tools, respectively. Finally, the molecular interaction analysis between α-glucosidase and compounds from A. sativum L. was performed by AutoDock 4.2.6. Molecular interactions were investigated using Discovery Studio Visulizer and Ligplot 2.1 program. All of the selected sulfur and phenolic compounds from A. sativum L. followed the Lipinski’s rules, had an acceptable binding energy, and lacked toxicity; therefore, they were appropriate candidates for α-glucosidase inhibition. Among these compounds, methionol and caffeic acid showed the lowest binding energy, and the highest inhibitory effect on α-glucosidase enzyme with − 3.9 and − 4.8 kcal/mol, respectively. These compounds also indicated the lower binding energy than the standard inhibitor (miglitol). Among the sulfur and phenolic compounds in A. sativum L., methionol and caffeic acid were predicted to be the powerful inhibitors, due to having more hydrogen binds and hydrophobic interactions with the active site of α-glucosidase.

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Acknowledgements

We wish to thank University of Isfahan, and Zanjan University of Medical Sciences for their supports.

Author information

Affiliations

  1. Department of Cell and Molecular Biology and Microbiology, Faculty of Biological Sciences and Technology, University of Isfahan, Isfahan, Iran

    Morteza Sadeghi

  2. Department of Biotechnology, Faculty of Biological Science and Technology, University of Isfahan, Isfahan, Iran

    Mohammad Moradi

  3. Blood Transfusion Research Center, High Institute for Research and Education in Transfusion Medicine, Tehran, Iran

    Mohammad Moradi

  4. Department of Biotechnology, School of Medicine, Semnan University of Medical Sciences, Semnan, Iran

    Hamid Madanchi

  5. Drug Design and Bioinformatics Unit, Department of Medical Biotechnology, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran

    Hamid Madanchi

  6. Department of Medical Biotechnology, School of Medicine, Zanjan University of Medical Sciences, Zanjan, Iran

    Behrooz Johari

  7. Student Research Committee, Zanjan University of Medical Sciences, Zanjan, Iran

    Behrooz Johari

Authors
  1. Morteza Sadeghi
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  2. Mohammad Moradi
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  3. Hamid Madanchi
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  4. Behrooz Johari
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Correspondence to Mohammad Moradi or Behrooz Johari.

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Sadeghi, M., Moradi, M., Madanchi, H. et al. In silico study of garlic (Allium sativum L.)-derived compounds molecular interactions with α-glucosidase. In Silico Pharmacol. 9, 11 (2021). https://doi.org/10.1007/s40203-020-00072-9

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Keywords

  • In silico
  • α-glucosidase inhibition
  • Molecular docking
  • Allim sativum L.