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Int. J. Mol. Sci. 2017, 18(10), 2217; doi:10.3390/ijms18102217

Molecular Docking and Screening Studies of New Natural Sortase A Inhibitors

Faculty of Pharmacy, “Carol Davila” University of Medicine and Pharmacy, Traian Vuia 6, 020956 Bucharest, Romania
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Received: 23 September 2017 / Revised: 13 October 2017 / Accepted: 20 October 2017 / Published: 23 October 2017
(This article belongs to the Special Issue Microbial Enzymes)
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Abstract

To date, multi-drug resistant bacteria represent an increasing health threat, with a high impact on mortality, morbidity, and health costs on a global scale. The ability of bacteria to rapidly and permanently acquire new virulence factors and drug-resistance elements requires the development of new antimicrobial agents and selection of new proper targets, such as sortase A. This specific bacterial target plays an important role in the virulence of many Gram-positive pathogens, and its inhibition should produce a mild evolutionary pressure which will not favor the development of resistance. A primary screening using a fluorescence resonance energy transfer assay was used to experimentally evaluate the inhibitory activity of several compounds on sortase A. Using molecular docking and structure-activity relationship analyses, several lead inhibitors were identified, which were further tested for antimicrobial activity using the well diffusion test and minimum inhibitory concentration. The toxicity was assessed using the Daphnia magna test and used as a future screening filter. Three natural compounds were identified in this study as promising candidates for further development into therapeutically useful anti-infective agents that could be used to treat infections caused by multi-drug resistant bacterial pathogens which include sortase A in their enzymatic set. View Full-Text
Keywords: sortase A; Gram-positive bacteria; MDR-bacteria; molecular docking; Staphylococcus aureus; anti-infective; Daphnia magna sortase A; Gram-positive bacteria; MDR-bacteria; molecular docking; Staphylococcus aureus; anti-infective; Daphnia magna
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Nitulescu, G.; Nicorescu, I.M.; Olaru, O.T.; Ungurianu, A.; Mihai, D.P.; Zanfirescu, A.; Nitulescu, G.M.; Margina, D. Molecular Docking and Screening Studies of New Natural Sortase A Inhibitors. Int. J. Mol. Sci. 2017, 18, 2217.

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