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Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB



Sridharan Brindha1, Jagadish Chandrabose Sundaramurthi2, Devadasan Velmurugan3, Savariar Vincent1, John Joel Gnanadoss1*



1Loyola College, Nungambakkam, Chennai 600034, Tamil Nadu, India; 2National Institute for Research in Tuberculosis (ICMR), Chetpet, Chennai 600031, Tamil Nadu, India; 3Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai - 600025, Tamil Nadu, India



Dr. John Joel Gnanadoss - E-mail:; Phone: 9840985870;
*Corresponding Author


Article Type




Received October 25, 2016; Accepted November 8, 2016; Published November 22, 2016



Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process. Several drugs have already been successfully repurposed for other clinical conditions including drug resistant tuberculosis (DR-TB). Though TB can be cured completely with the use of currently available anti-tubercular drugs, emergence of drug resistant strains of Mycobacterium tuberculosis and the huge death toll globally, together necessitate urgently newer and effective drugs for TB. Therefore, we performed virtual screening of 1554 FDA approved drugs against murE, which is essential for peptidoglycan biosynthesis of M. tuberculosis. We used Glide and AutoDock Vina for virtual screening and applied rigid docking algorithm followed by induced fit docking algorithm in order to enhance the quality of the docking prediction and to prioritize drugs for repurposing. We found 17 drugs binding strongly with murE and three of them, namely, lymecycline, acarbose and desmopressin were consistently present within top 10 ranks by both Glide and AutoDock Vina in the induced fit docking algorithm, which strongly indicates that these three drugs are potential candidates for further studies towards repurposing for TB.



Repurposing; Drugs; Tuberculosis; Virtual Screening; Bioinformatics; murE



Brindha et al. Bioinformation 12(8) 367-372 (2016)


Edited by

P Kangueane






Biomedical Informatics



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.