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Article

Novel Hybrid 1,2,4- and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking

by
Maged A. El Sawy
1,*,
Maram M. Elshatanofy
2,
Yeldez El Kilany
2,
Kamal Kandeel
3,
Bassma H. Elwakil
4,
Mohamed Hagar
2,
Mohamed Reda Aouad
5,
Fawzia Faleh Albelwi
5,
Nadjet Rezki
5,
Mariusz Jaremko
6 and
El Sayed H. El Ashry
2,*
1
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Pharos University, Alexandria 21311, Egypt
2
Department of Chemistry, Faculty of Science, Alexandria University, Alexandria 21321, Egypt
3
Department of Biochemistry, Faculty of Science, Alexandria University, Moharam Beik, Alexandria 21547, Egypt
4
Department of Medical Laboratory Technology, Faculty of Applied Health Sciences Technology, Pharos University in Alexandria, Alexandria 21311, Egypt
5
Department of Chemistry, Faculty of Science, Taibah University, Al-Madinah Al-Munawarah 30002, Saudi Arabia
6
Smart-Health Initiative (SHI) and Red Sea Research Center (RSRC), Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), P.O. Box 4700, Thuwal 23955-6900, Saudi Arabia
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2022, 23(9), 4706; https://doi.org/10.3390/ijms23094706
Submission received: 18 March 2022 / Revised: 11 April 2022 / Accepted: 15 April 2022 / Published: 24 April 2022
(This article belongs to the Special Issue Recent Advances in the Identification of Biologically Active Natural and Synthetic Small Molecules)
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Abstract

Tuberculosis (TB) caused by Mycobacterium tuberculosis is still a serious public health concern around the world. More treatment strategies or more specific molecular targets have been sought by researchers. One of the most important targets is M. tuberculosis’ enoyl-acyl carrier protein reductase InhA which is considered a promising, well-studied target for anti-tuberculosis medication development. Our team has made it a goal to find new lead structures that could be useful in the creation of new antitubercular drugs. In this study, a new class of 1,2,3- and 1,2,4-triazole hybrid compounds was prepared. Click synthesis was used to afford 1,2,3-triazoles scaffold linked to 1,2,4-triazole by fixable mercaptomethylene linker. The new prepared compounds have been characterized by different spectroscopic tools. The designed compounds were tested in vitro against the InhA enzyme. At 10 nM, the inhibitors 5b, 5c, 7c, 7d, 7e, and 7f successfully and totally (100%) inhibited the InhA enzyme. The IC50 values were calculated using different concentrations. With IC50 values of 0.074 and 0.13 nM, 7c and 7e were the most promising InhA inhibitors. Furthermore, a molecular docking investigation was carried out to support antitubercular activity as well as to analyze the binding manner of the screened compounds with the target InhA enzyme’s binding site.
Keywords: tuberculosis; InhA enzyme; 1,2,3- and 1,2,4-Triazoles; in vitro; molecular docking tuberculosis; InhA enzyme; 1,2,3- and 1,2,4-Triazoles; in vitro; molecular docking

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MDPI and ACS Style

El Sawy, M.A.; Elshatanofy, M.M.; El Kilany, Y.; Kandeel, K.; Elwakil, B.H.; Hagar, M.; Aouad, M.R.; Albelwi, F.F.; Rezki, N.; Jaremko, M.; et al. Novel Hybrid 1,2,4- and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking. Int. J. Mol. Sci. 2022, 23, 4706. https://doi.org/10.3390/ijms23094706

AMA Style

El Sawy MA, Elshatanofy MM, El Kilany Y, Kandeel K, Elwakil BH, Hagar M, Aouad MR, Albelwi FF, Rezki N, Jaremko M, et al. Novel Hybrid 1,2,4- and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking. International Journal of Molecular Sciences. 2022; 23(9):4706. https://doi.org/10.3390/ijms23094706

Chicago/Turabian Style

El Sawy, Maged A., Maram M. Elshatanofy, Yeldez El Kilany, Kamal Kandeel, Bassma H. Elwakil, Mohamed Hagar, Mohamed Reda Aouad, Fawzia Faleh Albelwi, Nadjet Rezki, Mariusz Jaremko, and et al. 2022. "Novel Hybrid 1,2,4- and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking" International Journal of Molecular Sciences 23, no. 9: 4706. https://doi.org/10.3390/ijms23094706

APA Style

El Sawy, M. A., Elshatanofy, M. M., El Kilany, Y., Kandeel, K., Elwakil, B. H., Hagar, M., Aouad, M. R., Albelwi, F. F., Rezki, N., Jaremko, M., & El Ashry, E. S. H. (2022). Novel Hybrid 1,2,4- and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking. International Journal of Molecular Sciences, 23(9), 4706. https://doi.org/10.3390/ijms23094706

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