jrnls.org logo
Submit

BROWSE ALL JOURNALS

SEE ALL 19 JOURNALS
Indian Journal of Pharmaceutical Education and ResearchNOW IN
Article

Identifying Natural Therapeutics against Diabetes via Inhibition of Dipeptidyl Peptidase 4: Molecular Docking and MD Simulation Study

Mohd Adnan Kausar1★, SMA Shahid1, Sadaf Anwar1, Mohammed Kuddus1, Mohammad Kalim Ahmad Khan2, Abdullah Dakheel Alotaibi3, Jamal Mohammad Arif4★ Corresponding author

  1. 1Department of Biochemistry, College of Medicine, University of Ha’il, Hail, SAUDI ARABIA.
  2. 2Department of Bioengineering, Integral University, Lucknow, Uttar Pradesh, INDIA.
  3. 3Department of Otolaryngology Head and Neck Surgery, College of Medicine, University of Ha’il, Hail, SAUDI ARABIA.
  4. 4Department of Biochemistry, College of Medicine, Shaqra University, Shaqra, SAUDI ARABIA.

CORRESPONDENCE

Mohd Adnan Kausar

Department of Biochemistry, College of Medicine, University of Ha’il, Hail, SAUDI ARABIA.

Received: 06-07-2021; Revised: 15-10-2021; Accepted: 03-01-2022.

Volume 56, Issue 1S · pp. S21–S31 · PUBLISHED 2022 · DOI: 10.5530/ijper.56.1s.39

View on IJPER original site ↗

ABSTRACT

Background: As per the International Diabetes Federation statistics 2019, about 463 million people aged between 20-79 years have diabetes, in which mortality of 1.6 million individuals have been recorded each year, especially in developing and economically impoverished countries. Despite the people’s equal access to basic facilities of appropriate healthcare systems and lifesaving drugs, it is desirable to accelerate the identification and development of natural drug candidates, prophylactically and therapeutically promising against the disease, thereby strengthening universal health coverage of Sustainable Development Goals. Materials and Methods: The research aims to identify natural inhibitor molecules targeting dipeptidyl peptidase 4 using docking and molecular dynamics simulation studies followed by metabolism and biological activity prediction. Data set of sixteen natural molecules considered to perform molecular interaction studies using AutoDock Tools. Results: Sitagliptin exhibited stronger binding (ΔG: -8.63 kcal/mol, Ki: 10.12 μM) with dipeptidyl peptidase 4 among their all-known inhibitors. Among natural compounds, apigenin, bromelain, cholecalciferol, isoimperatorin, luteolin, neohesperidin, oleanoic acid depicted excellent binding affinities with the target in comparison to sitagliptin as reflected by their ΔG (> -9 kcal/mol) values. The top two ligands-neohesperidin (ΔG: -9.86 kcal/mol) and bromelain (-9.79 kcal/mol), and the known drug sitagliptin was selected for molecular dynamics (MD) simulation to assess stabilities of their docked complexes. Conclusion: Post analysis of MD study, CYP450 metabolism prediction and biological activity spectrum identification favour the antidiabetic potential of bromelain.

KEYWORDS

Open in new tab

REFERENCES

As published

Showing references and in-text citations exactly as published.

    Cite this article

    SELECT FORMAT

    Kausar, M. A., Shahid, S., Anwar, S., Kuddus, M., Khan, M. K. A., Alotaibi, A. D., & Arif, J. M. (2022). Identifying Natural Therapeutics against Diabetes via Inhibition of Dipeptidyl Peptidase 4: Molecular Docking and MD Simulation Study. Indian Journal of Pharmaceutical Education and Research, 56(1S), S21–S31. https://doi.org/10.5530/ijper.56.1s.39