Insilico analysis and molecular docking of resuscitation promoting factor B (RpfB) protein of Mycobacterium tuberculosis |
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Authors: | Baphilinia Jones Mylliemngap Angshuman Borthakur Devadasan Velmurugan Atanu Bhattacharjee |
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Institution: | 1Department of Biotechnology and Bioinformatics, North Eastern Hill University, Shillong-793022, Meghalaya;2Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai-600025, Tamil Nadu |
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Abstract: | Invulnerability of Mycobacterium tuberculosis to various drugs and its persistency has stood as a hurdle in the race against
eradication of the pathogenecity of the bacteria. Identification of novel antituberculosis compounds is highly demanding as the
available drugs are resistant. The ability of the bacteria to surpass the body''s defenses and adapt itself to survive for disease
reactivation is contributed by secreted proteins called resuscitating promoting factors (Rpfs). These factors aid in virulence and
resuscitation from dormancy of the bacteria. Sequence analysis of RpfB was performed and compounds were first screened for
toxicity and high-throughput virtual screening eliminating the toxic compounds. To understand the mechanism of ligand binding
and interaction, molecular docking was performed for the compounds passing through the filter resulting with better docking
studies predicting the possible binding mode of the inhibitors to the protein. Of all the active residues the binding conformation
shows that residues Arg194, Arg196, Glu242, and Asn244 of the RpfB protein play vital role in the enzyme activity and interacts
with the ligands. Promising compounds have been identified in the current study, thus holding promise for design of antituberculosis
drugs. |
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Keywords: | Resuscitating promoting factor B Mycobacterium tuberculosis molecular docking |
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