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Design, Synthesis and Antibacterial Activities of New Azo-compounds: An Experimental and a Computational Approach

[ Vol. 14 , Issue. 10 ]

Author(s):

Jamshaid Ashraf, Ehsan Ullah Mughal*, Shahzad Murtaza, Amina Sadiq, Sheraz Ahmad Khan Tanoli, Amara Mumtaz, Abdul Hameed, Khalid Mohammed Khan, Ishtiaq Ahmed, Bilal Khalid and Asif Javid   Pages 1145 - 1154 ( 10 )

Abstract:


Introduction: Azo-compounds, with the general formula R-N=N-R' (where R and R' can be either aryl or alkyl groups), constitute an important class of organic dyes. Over the past decades, these compounds have attained increasing attention of the scientific community because of their immense biological as well as industrial applications.

Methodology: A series of new azo-compounds was prepared starting from 4-aminophenol and 4- methoxyaniline under standard conditions. The synthesized compounds were investigated for their potential as antibacterial agents. The bacterial strains used were Escherichia coli, Streptococcus pyrogenes, Shigellasonnei, Neisseria gonorrhoeae and Staphylococcus aureus.

Results and Discussion: The structures of newly synthesized compounds were established by usual spectroscopic techniques such as UV-Vis, FTIR, Mass Spectrometry and NMR spectroscopy. These results were further supported by molecular docking studies in order to confirm the binding interaction of the compounds with bacterial proteins. Furthermore, these compounds were also investigated by density functional theory calculations. The calculated band gap (E gap) of the targeted library was found between the ranges of 0.12307-13665 eV.

Conclusion: In summary, we have synthesized and characterized an interesting series of azo-compounds which have potent anti-bacterial activities against several bacterial species. The experimental results were further supported by molecular docking analysis and density functional theory calculations.

Keywords:

4-Aminophenol, 4-methoxyaniline, azo-compounds, antibacterial activities, DFT calculations, computational approach.

Affiliation:

Department of Chemistry, University of Gujrat, Gujrat 50700, Department of Chemistry, University of Gujrat, Gujrat 50700, Department of Chemistry, University of Gujrat, Gujrat 50700, Department of Chemistry, Govt. College Women University, Sialkot 51300, Department of Chemistry, COMSATS Institute of Information Technology, 22060 Abbottabad, Department of Chemistry, COMSATS Institute of Information Technology, 22060 Abbottabad, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Karlsruhe Institute of Technology (KIT), Institute for Biological Interfaces (IBG-1), Hermann-von-Helmholtz-Platz, D-76344 Eggenstein-Leopoldshafen, State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, Department of Chemistry, University of Gujrat, Gujrat 50700

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