Molecular Docking of Isolated Alkaloids for Possible α-Glucosidase Inhibition

Noor Rahman, Ijaz Muhammad, Gul E. Nayab, Haroon Khan, Michael Aschner, Rosanna Filosa, Maria Daglia

Research output: Contribution to journalArticle

Abstract

Diabetes mellitus, one of the most common endocrine-metabolic disorders, has caused significant morbidity and mortality worldwide. To avoid sugar digestion and postprandial hyperglycemia, it is necessary to inhibit a-glucosidase, a digestive enzyme with an important role in carbohydrate digestion. The criteria for the selection of alkaloids are based on their in vitro and in vivo activities on glucose modulation. The current study assessed the bonding potential of isolated alkaloids with the targeted protein. For this purpose, the 3D structure of the target protein (a-glucosidase) was reproduced using MODELLER 9.20. The modeled 3D structure was then validated and confirmed by using the RAMPAGE, ERRAT, and Verify3D online servers. The molecular docking of 32 alkaloids reported as α-glucosidase inhibitors, along with reference compounds (acarbose and miglitol), was done through MOE-Dock applied in MOE software to predict the binding modes of these drug-like compounds. The results revealed that nummularine- R and vindoline possess striking interactions with active site residues of the target protein, and were analogous to reference ligands. In conclusion, the current study provided a computational background to the α-glucosidase inhibitors tested. This novel information should facilitate the development of new and effective therapeutic compounds for the treatment of diabetes mellitus.

Original languageEnglish (US)
Article number544
JournalBiomolecules
Volume9
Issue number10
DOIs
StatePublished - Oct 2019

Fingerprint

Glucosidases
Alkaloids
miglitol
Medical problems
Digestion
Diabetes Mellitus
Acarbose
Docks
Proteins
Sugars
Hyperglycemia
Patient Selection
Catalytic Domain
Servers
Software
Carbohydrates
Modulation
Ligands
Morbidity
Glucose

Keywords

  • Molecular docking
  • New drug discovery
  • Plant alkaloids
  • α-glucosidase

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology

Cite this

Rahman, N., Muhammad, I., Nayab, G. E., Khan, H., Aschner, M., Filosa, R., & Daglia, M. (2019). Molecular Docking of Isolated Alkaloids for Possible α-Glucosidase Inhibition. Biomolecules, 9(10), [544]. https://doi.org/10.3390/biom9100544

Molecular Docking of Isolated Alkaloids for Possible α-Glucosidase Inhibition. / Rahman, Noor; Muhammad, Ijaz; Nayab, Gul E.; Khan, Haroon; Aschner, Michael; Filosa, Rosanna; Daglia, Maria.

In: Biomolecules, Vol. 9, No. 10, 544, 10.2019.

Research output: Contribution to journalArticle

Rahman, N, Muhammad, I, Nayab, GE, Khan, H, Aschner, M, Filosa, R & Daglia, M 2019, 'Molecular Docking of Isolated Alkaloids for Possible α-Glucosidase Inhibition', Biomolecules, vol. 9, no. 10, 544. https://doi.org/10.3390/biom9100544
Rahman, Noor ; Muhammad, Ijaz ; Nayab, Gul E. ; Khan, Haroon ; Aschner, Michael ; Filosa, Rosanna ; Daglia, Maria. / Molecular Docking of Isolated Alkaloids for Possible α-Glucosidase Inhibition. In: Biomolecules. 2019 ; Vol. 9, No. 10.
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