BACK TO CONTENTS   |    PDF   |    PREVIOUS   |    NEXT

Title

Molecular docking studies of 1-(substituted phenyl)-3-(naphtha [1, 2-d] thiazol-2-yl) urea/thiourea derivatives with human adenosine A2A receptor

 

Authors

Faizul Azam1*, Medapati Vijaya Vara Prasad2, Neelaveni Thangavel2, Hamed Ismail Ali3

 

Affiliation

1Department of Pharmaceutical Chemistry, NIMS Institute of Pharmacy, NIMS University, Jaipur-303121, Rajasthan, India; 2CMR College of Pharmacy, Kandlakoya (V), Medchal Road, Hyderabad-501401, India; 3Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo, Egypt

 

Email

faizulazam@gmail.com; *Corresponding author

 

Phone

+91-9785854300

 

Fax

+91-1426-2605050

 

Article Type

Hypothesis

 

Date

Received June 27, 2011; Accepted June 28, 2011; Published July 19, 2011

 

Abstract

Computational assessment of the binding interactions of drugs is an important component of computer-aided drug design paradigms. In this perspective, a set of 30 1-(substituted phenyl)-3-(naphtha[1, 2-d] thiazol-2-yl) urea/thiourea derivatives showing antiparkinsonian activity were docked into inhibitor binding cavity of human adenosine A2A receptor (AA2AR) to understand their mode of binding interactions in silico. Lamarckian genetic algorithm methodology was employed for docking simulations using AutoDock 4.2 program. The results signify that the molecular docking approach is reliable and produces a good correlation coefficient (r2 = 0.483) between docking score and antiparkinsonian activity (in terms of % reduction in catalepsy score). Potent antiparkinsonian agents carried methoxy group in the phenyl ring, exhibited both hydrophilic and lipophilic interactions with lower energy of binding at the AA2AR. These molecular docking analyses should, in our view, contribute for further development of selective AA2AR antagonists for the treatment of Parkinsonís disease.

 

Keywords

Docking; Adenosine A2A receptor antagonist; Parkinsonís disease; naphtha [1, 2-d] thiazol-2-amine; Urea derivatives.

 

Citation

Azam et al. Bioinformation 6(9): 330-334 (2011)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.