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

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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 Parkinson’s disease.
Keywords	Docking; Adenosine A2A receptor antagonist; Parkinson’s 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.