Journal of Young Pharmacists logo
Submit
Journal of Young PharmacistsACADEMIC PUBLISHING
Article

Molecular Docking and Prediction of Pharmacokinetic Properties of Dual Mechanism Drugs that Block MAO-B and Adenosine A2A Receptors for the Treatment of Parkinson’s Disease

1★, 2, 3★ Corresponding author

  1. 1Department of Pharmaceutical Chemistry, NIMS Institute of Pharmacy, NIMS University, Jaipur, Rajasthan, INDIA.
  2. 2Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Misurata University, Misurata, LIBYA.
  3. 3Department of Pharmaceutical Chemistry, Helwan University, Ain Helwan, Cairo, EGYPT.

CORRESPONDENCE

Faizul Azam

Department of Pharmaceutical Chemistry, NIMS Institute of Pharmacy, NIMS University, Jaipur, Rajasthan, INDIA.

faizulazam@gmail.com

Volume 4, Issue 3 · pp. 184-192 · 2012 · DOI: 10.4103/0975-1483.100027

ABSTRACT

Monoamine oxidase B (MAO-B) inhibitory potential of adenosine A2 receptor (AAR) antagonists has raised the possibility of designing dual-target-directed drugs that may provide enhanced symptomatic relief and that may also slow the progression of Parkinson's disease (PD) by protecting against further neurodegeneration. To explain the dual inhibition of MAO-B and AAR at the molecular level, molecular docking technique was employed. Lamarckian genetic algorithm methodology was used for flexible ligand docking studies. A good correlation (R2 = 0.524 and 0.627 for MAO-B and AAR, respectively) was established between docking predicted and experimental K, values, which confirms that the molecular docking approach is reliable to study the mechanism of dual interaction of caffeinyl analogs with MAO-B and AA, R. Parameters for Lipinski's "Rule-of-Five" were also calculated to estimate the pharmacokinetic properties of dual-target-directed drugs where both MAO-B inhibition and AAAR antagonism exhibited a positive correlation with calculated LogPhaving a correlation coefficient R² of 0.535 and 0.607, respectively. These results provide some beneficial clues in structural modification for designing new inhibitors as dual-target-directed drugs with desired pharmacokinetic properties for the treatment of PD.

KEYWORDS

Open in new tab

REFERENCES

As published

Showing references and in-text citations exactly as published.

    Cite this article

    SELECT FORMAT

    Azam, F., Madi, A. M., & Ali, H. I. (2012). Molecular Docking and Prediction of Pharmacokinetic Properties of Dual Mechanism Drugs that Block MAO-B and Adenosine A2A Receptors for the Treatment of Parkinson’s Disease. Journal of Young Pharmacists, 4(3), 184-192. https://doi.org/10.4103/0975-1483.100027

    Copyright and licence

    © 2012 Author(s)

    This is an open access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms. CC BY-NC-SA 4.0