Comparative Molecular docking analysis of DNA Gyrase subunit A in Pseudomonas aeruginosa PAO1 



Aman Gupta1, Vanashika Sharma1, Ashish Kumar Tewari1, Vipul SurenderKumar1, Gulshan Wadhwa2, Ashwani Mathur1, Sanjeev Kumar Sharma1 & Chakresh Kumar Jain1*



1Department of Biotechnology, Jaypee Institute of Information Technology, A-10, Sector-62, Noida, U.P-201301, India; 2Department of Biotechnology (DBT), Ministry of Science & Technology, New Delhi, Delhi,110003,India.


Email; *Corresponding author


Article Type




Received November 17, 2012; Revised December 28, 2012; Accepted January 03, 2013; Published February 06, 2013



Pseudomonas aeruginosa is an opportunistic bacterium known for causing chronic infections in cystic fibrosis and chronic obstructive pulmonary disease (COPD) patients. Recently, several drug targets in Pseudomonas aeruginosa PAO1 have been reported using network biology approaches on the basis of essentiality and topology and further ranked on network measures viz. degree and centrality. Till date no drug/ligand molecule has been reported against this targets.In our work we have identified the ligand /drug molecules, through Orthologous gene mapping against Bacillus subtilis subsp. subtilis str. 168 and performed modelling and docking analysis. From the predicted drug targets in PA PAO1, we selected those drug targets which show statistically significant orthology with a model organism and whose orthologs are present in all the selected drug targets of PA PAO1.Modeling of their structure has been done using I-Tasser web server. Orthologous gene mapping has been performed using Cluster of Orthologs (COGs) and based on orthology; drugs available for Bacillus sp. have been docked with PA PAO1 protein drug targets using MoleGro virtual docker version 4.0.2.Orthologous gene for PA3168 gyrA is BS gyrAfound in Bacillus subtil is subsp. subtilis str. 168. The drugs cited for Bacillus sp. have been docked with PA genes and energy analyses have been made. Based on Orthologous gene mapping andin-silico studies, Nalidixic acid is reported as an effective drug against PA3168 gyrA for the treatment of CF and COPD.



Pseudomonas aeruginosa, CF, COPD, In-silico, MoleGro virtual docker, Orthology,LigandScout, Nalidixic Acid, Ciprofloxacin, Novobiocin, Norvaline.



Gupta et al. Bioinformation 9(3): 116-120 (2013)

Edited by

P Kangueane






Biomedical Informatics



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