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Article

Identification of Novel Antistaphylococcal Hit Compounds Targeting Sortase A

by
Galyna Volynets
1,2,
Hanna Vyshniakova
3,
Georgiana Nitulescu
4,*,
George Mihai Nitulescu
4,
Anca Ungurianu
4,
Denisa Margina
4,
Olena Moshynets
1,
Volodymyr Bdzhola
1,
Ihor Koleiev
5,
Olga Iungin
1,
Sergiy Tarnavskiy
1 and
Sergiy Yarmoluk
1
1
Institute of Molecular Biology and Genetics, The NAS of Ukraine, 150 Zabolotnogo St., 03143 Kyiv, Ukraine
2
Scientific Services Company Otava Ltd., 150 Zabolotnogo St., 03143 Kyiv, Ukraine
3
L.V. Gromashevsky Institute of Epidemiology and Infectious Diseases NAMS of Ukraine, 5 Amosova St., 03038 Kyiv, Ukraine
4
Faculty of Pharmacy, “Carol Davila” University of Medicine and Pharmacy, Traian Vuia 6, 020956 Bucharest, Romania
5
Educational and Scientific Center “Institute of Biology and Medicine”, Taras Shevchenko National University of Kyiv 64/13, Volodymyrska Str., 01601 Kyiv, Ukraine
*
Author to whom correspondence should be addressed.
Molecules 2021, 26(23), 7095; https://doi.org/10.3390/molecules26237095
Submission received: 3 November 2021 / Revised: 23 November 2021 / Accepted: 23 November 2021 / Published: 24 November 2021
(This article belongs to the Section Medicinal Chemistry)
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Abstract

Staphylococcus aureus (S. aureus) is a causative agent of many hospital- and community-acquired infections with the tendency to develop resistance to all known antibiotics. Therefore, the development of novel antistaphylococcal agents is of urgent need. Sortase A is considered a promising molecular target for the development of antistaphylococcal agents. The main aim of this study was to identify novel sortase A inhibitors. In order to find novel antistaphylococcal agents, we performed phenotypic screening of a library containing 15512 compounds against S. aureus ATCC43300. The molecular docking of hits was performed using the DOCK program and 10 compounds were selected for in vitro enzymatic activity inhibition assay. Two inhibitors were identified, N,N-diethyl-N′-(5-nitro-2-(quinazolin-2-yl)phenyl)propane-1,3-diamine (1) and acridin-9-yl-(1H-benzoimidazol-5-yl)-amine (2), which decrease sortase A activity with IC50 values of 160.3 µM and 207.01 µM, respectively. It was found that compounds 1 and 2 possess antibacterial activity toward 29 tested multidrug resistant S. aureus strains with MIC values ranging from 78.12 to 312.5 mg/L. These compounds can be used for further structural optimization and biological research.
Keywords: Staphylococcus aureus; sortase A; molecular docking; inhibitor; antibiotic resistance Staphylococcus aureus; sortase A; molecular docking; inhibitor; antibiotic resistance

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MDPI and ACS Style

Volynets, G.; Vyshniakova, H.; Nitulescu, G.; Nitulescu, G.M.; Ungurianu, A.; Margina, D.; Moshynets, O.; Bdzhola, V.; Koleiev, I.; Iungin, O.; et al. Identification of Novel Antistaphylococcal Hit Compounds Targeting Sortase A. Molecules 2021, 26, 7095. https://doi.org/10.3390/molecules26237095

AMA Style

Volynets G, Vyshniakova H, Nitulescu G, Nitulescu GM, Ungurianu A, Margina D, Moshynets O, Bdzhola V, Koleiev I, Iungin O, et al. Identification of Novel Antistaphylococcal Hit Compounds Targeting Sortase A. Molecules. 2021; 26(23):7095. https://doi.org/10.3390/molecules26237095

Chicago/Turabian Style

Volynets, Galyna, Hanna Vyshniakova, Georgiana Nitulescu, George Mihai Nitulescu, Anca Ungurianu, Denisa Margina, Olena Moshynets, Volodymyr Bdzhola, Ihor Koleiev, Olga Iungin, and et al. 2021. "Identification of Novel Antistaphylococcal Hit Compounds Targeting Sortase A" Molecules 26, no. 23: 7095. https://doi.org/10.3390/molecules26237095

APA Style

Volynets, G., Vyshniakova, H., Nitulescu, G., Nitulescu, G. M., Ungurianu, A., Margina, D., Moshynets, O., Bdzhola, V., Koleiev, I., Iungin, O., Tarnavskiy, S., & Yarmoluk, S. (2021). Identification of Novel Antistaphylococcal Hit Compounds Targeting Sortase A. Molecules, 26(23), 7095. https://doi.org/10.3390/molecules26237095

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