4-(tert-butyl)-N,N-diethylbenzenesulfonamide: Structural, absorption distribution metabolism excretion toxicity (ADMET) and molecular docking studies

Gurumallappa, G.; Jayashankar, J.; Puttaswamy, A.; Sunderraj, J.; Mallu, P.; Beeregowda, K.

Growing Science » Current Chemistry Letters » 4-(tert-butyl)-N,N-diethylbenzenesulfonamide: Structural, absorption distribution metabolism excretion toxicity (ADMET) and molecular docking studies

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Current Chemistry Letters

ISSN 1927-730x (Online) - ISSN 1927-7296 (Print) Quarterly Publication Volume 10 Issue 3 pp. 329-336 , 2021

4-(tert-butyl)-N,N-diethylbenzenesulfonamide: Structural, absorption distribution metabolism excretion toxicity (ADMET) and molecular docking studies Pages 329-336 Download PDF

Authors: Gurumallappa Gurumallappa, Jayashankar Jayashankar, Ananda A. Puttaswamy, Jayanth H. Sunderraj, Puttaswamappa Mallu, Krishnamurthy N. Beeregowda

DOI: 10.5267/j.ccl.2021.3.004

Keywords: Antibacterial agent, ADMET, DNA gyrase, Molecular docking, Sulfonamide

Abstract: Sulfonamides are a very good antibacterial agent that targets essential bacterial enzymes specifically DNA gyrase. The objective of the present work was to investigate the molecular docking of the (4-(tert-butyl)-N,N-diethylbenzenesulfonamide) with the DNA gyrase of S. aureus. The energy-free topoisomerase activity of the A subunit, which breaks the DNA, is inhibited by 4-quilones such as nalidixic acid and ciprofloxacin. The energy transducing activity of the B subunit is inhibited by novobiocin and other coumarin antibiotics. Single crystal X-ray diffractometer study was carried out to understand the structure, physical and chemical reactive parameters, the title compound is crystallized under monoclinic crystal system with the space group of P21/C. To understand the behaviour of the title compound in living organism, Absorption, Distribution, Metabolism, Excretion analysis was done using Swiss ADME and Osiris data warrior tool. Further, Toxicity of the title compound was predicted by using PKCSM online software.

How to cite this paper

 Gurumallappa, G., Jayashankar, J., Puttaswamy, A., Sunderraj, J., Mallu, P & Beeregowda, K. (2021). 4-(tert-butyl)-N,N-diethylbenzenesulfonamide: Structural, absorption distribution metabolism excretion toxicity (ADMET) and molecular docking studies.Current Chemistry Letters, 10(3), 329-336.

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