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Discovery of a potential lead compound for treating leprosy with dapsone resistance mutation in M. leprae folP1

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Molecular BioSystems Vol - 12 Issue - 6

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Discovery of a potential lead compound for treating leprosy with dapsone resistance mutation in M. leprae folP1

Content Provider	Royal Society of Chemistry (RSC)
Author	Khan, F. Nawaz Nisha, J. Dhanasekaran, D. Shanthi, V. Ramanathan, K.
Copyright Year	2016
Abstract	Dapsone resistance is a serious impediment to the implementation of the present leprosy control strategies. In the recent past, many studies have been undertaken to address the antibiotic activity and binding pattern of dapsone against both native and mutant (Pro55Leu) folP1. Yet, there is no well-developed structural basis for understanding drug action and there is dire need for new antibacterial therapies. In the present study, molecular simulation techniques were employed alongside experimental strategies to address and overcome the mechanism of dapsone resistance. In essence, we report the identification of small molecule compounds to effectively and specifically inhibit the growth of M. leprae through targeting dihydropteroate synthase, encoded by folP1 which is involved in folic acid synthesis. Initially, ADME and toxicity studies were employed to screen the lead compounds, using dapsone as standard drug. Subsequently, molecular docking was employed to understand the binding efficiency of dapsone and its lead compounds against folP1. Further, the activity of the screened lead molecule was studied by means of molecular dynamics simulation techniques. Furthermore, we synthesized 4-(2-fluorophenylsulfonyl)benzenamine, using (2-fluorophenyl)boronic acid and 4-aminobenzenesulfonyl chloride, and the compound structure was confirmed by 1H NMR and 13C NMR spectroscopic techniques. Most importantly, the antibacterial activity of the compound was also examined and compared against dapsone. Overall, the result from our analysis suggested that CID21480113 (4-(2-fluorophenylsulfonyl)benzenamine) could be developed into a promising lead compound and could be effective in treating dapsone resistant leprosy cases.
Starting Page	2178
Ending Page	2188
Page Count	11
File Format	HTM / HTML PDF
ISSN	1742206X
Volume Number	12
Issue Number	7
Journal	Molecular BioSystems
DOI	10.1039/c6mb00225k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Mycobacterium leprae ADME Docking (molecular) Lead compound Dapsone Molecular dynamics Chloride Antibiotics In Essence Dihydropteroate synthase Mutation Nuclear magnetic resonance
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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Dihydropteroate synthase of Mycobacterium leprae and dapsone resistance.

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