NDLI: Sulfonamide derivatives as <i>Mycobacterium tuberculosis</i> inhibitors: in silico approach.

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Sulfonamide derivatives as Mycobacterium tuberculosis inhibitors: in silico approach.

Content Provider	Europe PMC
Author	Pradhan, Sayantan Sinha, Chittaranjan
Abstract	Both DHPS (dihydropteroate synthase) and DHFR (dihydrofolate reductase) play important physiological roles in the survivability of Mycobacterium tuberculosis (MTB). Sulfonamides are the potent drugs to monitor growth and proliferation of MTBs by inhibiting the activity of DHPS and DHFR which could explain the mechanism of action of these molecules. In this work, 102 heterocyclic sulfonamides (HSF) have been screened by discovery studio molecular docking programme to search the best suitable molecule for the treatment of MTBs. Lipinski’s rule of five protocols is followed to screen drug likeness of these molecules and ADMET (absorption, distribution, metabolism, excretion and toxicity) filtration has been used to value their toxicity. Only fourteen molecules are found to obey the Lipinski’s rule and able to cross the ADMET filter. A small difference between HOMO and LUMO energy signifies the electronic excitation energy which is essential to calculate molecular reactivity and stability of the best docked compound and easy activation of drug in the protein environment. Both 4-amino-N-(6-hydroxypyridin-2-yl)benzenesulfonamide (M1) and 4-amino-N-(9H-carbazol-2-yl)benzenesulfonamide (M2) show the best theoretical efficiency with DHPS and DHFR, respectively. These compounds are also found to bind to the adenine–thymine region of tuberculosis DNA. Electronic supplementary material The online version of this article (10.1007/s40203-018-0041-9) contains supplementary material, which is available to authorized users.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC6314710&blobtype=pdf
Volume Number	6
DOI	10.1007/s40203-018-0041-9
PubMed Central reference number	PMC6314710
Issue Number	1
PubMed reference number	30607317
Journal	In Silico Pharmacology [In Silico Pharmacol]
e-ISSN	21939616
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2018-03-22
Publisher Place	Berlin/Heidelberg
Access Restriction	Open
Rights License	© Springer-Verlag GmbH Germany, part of Springer Nature 2018
Subject Keyword	DHPS and DHFR inhibitors Heterocyclic sulfonamide compounds Structure based drug design Molecular docking ADMET
Content Type	Text
Resource Type	Article
Subject	Pharmacology

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