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Virtual screening of a MDR-TB WhiB6 target identified by gene expression profiling


Mahalakshmi Vijayaraj1, PA Abhinand2 & PK Ragunath3*



1Department of Bioinformatics, Faculty of Biomedical Sciences Sri Ramachandra Institute of Higher Education and Research (Deemed to Be University) Porur, Chennai - 600116



PK Ragunath- E-mail: hod.bioinformatics@sriramachandra.edu.in, *Corresponding author


Article Type

Research Article



Received July 27, 2019; Accepted August 14, 2019; Published September 5, 2019



Multi-drug resistance in M. tb has become a huge global problem due to drug resistance. Hence, the treatment remains a challenge, even though short term chemotherapy is available. Therefore, it is of interest to identify novel drug targets in M.tb through gene expression profiling complimented by a subtractive proteome model. WhiB6 is a transcriptional regulator protein and a known drug resistant marker that is critical in the secretion dependent regulation of ESX-1, which is specialized for the deployment of host membrane-targeting proteins. The WhiB6 protein structure was modelled ab initio and was docked with a library of 173 phytochemicals with potential antituberculosis activity to the identified drug marker to find novel lead molecules. UDP-galactopyranose and GDP-L-galactose were identified to be potential lead molecules to inhibit the target WhiB6. The results were compared with the first line drugs for MDR-TB by docking with WhiB6. Data showed that Ethambutol showed better binding ability to WhiB6 but the afore mentioned top ranked phytochemicals were found to be better candidate molecules. The chosen candidate lead molecules should be further validated by suitable in vitro or in vivo investigation.



Virtual screening, MDR-TB, WhiB6 target, gene expression profiling



Vijayaraj et al. Bioinformation 15(8): 557-567 (2019)


Edited by

P Kangueane






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.