Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach Article Swipe
Deborah Palazzotti
,
Maicol Bissaro
,
Giovanni Bolcato
,
Andrea Astolfi
,
Tommaso Felicetti
,
Stefano Sabatini
,
Mattia Sturlese
,
Violetta Cecchetti
,
Maria Letizia Barreca
,
Stefano Moro
·
YOU?
·
· 2019
· Open Access
·
· DOI: https://doi.org/10.3390/ijms20164041
YOU?
·
· 2019
· Open Access
·
· DOI: https://doi.org/10.3390/ijms20164041
The use and misuse of antibiotics has resulted in critical conditions for drug-resistant bacteria emergency, accelerating the development of antimicrobial resistance (AMR). In this context, the co-administration of an antibiotic with a compound able to restore sufficient antibacterial activity may be a successful strategy. In particular, the identification of efflux pump inhibitors (EPIs) holds promise for new antibiotic resistance breakers (ARBs). Indeed, bacterial efflux pumps have a key role in AMR development; for instance, NorA efflux pump contributes to Staphylococcus aureus (S. aureus) resistance against fluoroquinolone antibiotics (e.g., ciprofloxacin) by promoting their active extrusion from the cells. Even though NorA efflux pump is known to be a potential target for EPIs development, the absence of structural information about this protein and the little knowledge available on its mechanism of action have strongly hampered rational drug discovery efforts in this area. In the present work, we investigated at the molecular level the substrate recognition pathway of NorA through a Supervised Molecular Dynamics (SuMD) approach, using a NorA homology model. Specific amino acids were identified as playing a key role in the efflux pump-mediated extrusion of its substrate, paving the way for a deeper understanding of both the mechanisms of action and the inhibition of such efflux pumps.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/ijms20164041
- https://www.mdpi.com/1422-0067/20/16/4041/pdf?version=1566194007
- OA Status
- gold
- Cited By
- 24
- References
- 49
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2968002805
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Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W2968002805Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/ijms20164041Digital Object Identifier
- Title
-
Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics ApproachWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2019Year of publication
- Publication date
-
2019-08-19Full publication date if available
- Authors
-
Deborah Palazzotti, Maicol Bissaro, Giovanni Bolcato, Andrea Astolfi, Tommaso Felicetti, Stefano Sabatini, Mattia Sturlese, Violetta Cecchetti, Maria Letizia Barreca, Stefano MoroList of authors in order
- Landing page
-
https://doi.org/10.3390/ijms20164041Publisher landing page
- PDF URL
-
https://www.mdpi.com/1422-0067/20/16/4041/pdf?version=1566194007Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://www.mdpi.com/1422-0067/20/16/4041/pdf?version=1566194007Direct OA link when available
- Concepts
-
Efflux, Staphylococcus aureus, Context (archaeology), Antibiotics, Antibiotic resistance, Multiple drug resistance, Microbiology, Drug resistance, Chemistry, Drug discovery, Bacteria, Biology, Biochemistry, Genetics, PaleontologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
24Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 4, 2024: 3, 2023: 4, 2022: 4, 2021: 5Per-year citation counts (last 5 years)
- References (count)
-
49Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.little | 122 |
| abstract_inverted_index.misuse | 3 |
| abstract_inverted_index.model. | 167 |
| abstract_inverted_index.paving | 186 |
| abstract_inverted_index.pumps. | 205 |
| abstract_inverted_index.target | 108 |
| abstract_inverted_index.though | 98 |
| abstract_inverted_index.(ARBs). | 60 |
| abstract_inverted_index.Indeed, | 61 |
| abstract_inverted_index.absence | 113 |
| abstract_inverted_index.against | 84 |
| abstract_inverted_index.aureus) | 82 |
| abstract_inverted_index.efforts | 136 |
| abstract_inverted_index.pathway | 153 |
| abstract_inverted_index.playing | 174 |
| abstract_inverted_index.present | 142 |
| abstract_inverted_index.promise | 54 |
| abstract_inverted_index.protein | 119 |
| abstract_inverted_index.restore | 35 |
| abstract_inverted_index.through | 156 |
| abstract_inverted_index.Dynamics | 160 |
| abstract_inverted_index.Specific | 168 |
| abstract_inverted_index.activity | 38 |
| abstract_inverted_index.bacteria | 13 |
| abstract_inverted_index.breakers | 59 |
| abstract_inverted_index.compound | 32 |
| abstract_inverted_index.context, | 24 |
| abstract_inverted_index.critical | 9 |
| abstract_inverted_index.hampered | 132 |
| abstract_inverted_index.homology | 166 |
| abstract_inverted_index.rational | 133 |
| abstract_inverted_index.resulted | 7 |
| abstract_inverted_index.strongly | 131 |
| abstract_inverted_index.Molecular | 159 |
| abstract_inverted_index.approach, | 162 |
| abstract_inverted_index.available | 124 |
| abstract_inverted_index.bacterial | 62 |
| abstract_inverted_index.discovery | 135 |
| abstract_inverted_index.extrusion | 93, 182 |
| abstract_inverted_index.instance, | 73 |
| abstract_inverted_index.knowledge | 123 |
| abstract_inverted_index.mechanism | 127 |
| abstract_inverted_index.molecular | 148 |
| abstract_inverted_index.potential | 107 |
| abstract_inverted_index.promoting | 90 |
| abstract_inverted_index.strategy. | 43 |
| abstract_inverted_index.substrate | 151 |
| abstract_inverted_index.Supervised | 158 |
| abstract_inverted_index.antibiotic | 29, 57 |
| abstract_inverted_index.conditions | 10 |
| abstract_inverted_index.emergency, | 14 |
| abstract_inverted_index.identified | 172 |
| abstract_inverted_index.inhibition | 201 |
| abstract_inverted_index.inhibitors | 51 |
| abstract_inverted_index.mechanisms | 196 |
| abstract_inverted_index.resistance | 20, 58, 83 |
| abstract_inverted_index.structural | 115 |
| abstract_inverted_index.substrate, | 185 |
| abstract_inverted_index.successful | 42 |
| abstract_inverted_index.sufficient | 36 |
| abstract_inverted_index.antibiotics | 5, 86 |
| abstract_inverted_index.contributes | 77 |
| abstract_inverted_index.development | 17 |
| abstract_inverted_index.information | 116 |
| abstract_inverted_index.particular, | 45 |
| abstract_inverted_index.recognition | 152 |
| abstract_inverted_index.accelerating | 15 |
| abstract_inverted_index.development, | 111 |
| abstract_inverted_index.development; | 71 |
| abstract_inverted_index.investigated | 145 |
| abstract_inverted_index.antibacterial | 37 |
| abstract_inverted_index.antimicrobial | 19 |
| abstract_inverted_index.pump-mediated | 181 |
| abstract_inverted_index.understanding | 192 |
| abstract_inverted_index.Staphylococcus | 79 |
| abstract_inverted_index.ciprofloxacin) | 88 |
| abstract_inverted_index.drug-resistant | 12 |
| abstract_inverted_index.identification | 47 |
| abstract_inverted_index.fluoroquinolone | 85 |
| abstract_inverted_index.co-administration | 26 |
| cited_by_percentile_year.max | 98 |
| cited_by_percentile_year.min | 96 |
| corresponding_author_ids | https://openalex.org/A5013762333, https://openalex.org/A5008583952 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 10 |
| corresponding_institution_ids | https://openalex.org/I138689650, https://openalex.org/I27483092 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/3 |
| sustainable_development_goals[0].score | 0.8399999737739563 |
| sustainable_development_goals[0].display_name | Good health and well-being |
| citation_normalized_percentile.value | 0.70478375 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |