Role of internal loop dynamics in antibiotic permeability of outer membrane porins.
Anti-Bacterial Agents
/ metabolism
Bacterial Outer Membrane Proteins
/ metabolism
Bacterial Proteins
/ metabolism
Drug Resistance, Bacterial
/ genetics
Escherichia coli
/ genetics
Gram-Negative Bacteria
/ metabolism
Microbial Sensitivity Tests
Models, Theoretical
Molecular Dynamics Simulation
Permeability
Porins
/ metabolism
Gram-negative pathogens
Markov-state modeling
antibiotic resistance
conformational transition
outer membrane porins
Journal
Proceedings of the National Academy of Sciences of the United States of America
ISSN: 1091-6490
Titre abrégé: Proc Natl Acad Sci U S A
Pays: United States
ID NLM: 7505876
Informations de publication
Date de publication:
22 02 2022
22 02 2022
Historique:
accepted:
13
01
2022
entrez:
23
2
2022
pubmed:
24
2
2022
medline:
15
3
2022
Statut:
ppublish
Résumé
Gram-negative bacteria pose a serious public health concern due to resistance to many antibiotics, caused by the low permeability of their outer membrane (OM). Effective antibiotics use porins in the OM to reach the interior of the cell; thus, understanding permeation properties of OM porins is instrumental to rationally develop broad-spectrum antibiotics. A functionally important feature of OM porins is undergoing open-closed transitions that modulate their transport properties. To characterize the molecular basis of these transitions, we performed an extensive set of molecular dynamics (MD) simulations of
Identifiants
pubmed: 35193963
pii: 2117009119
doi: 10.1073/pnas.2117009119
pmc: PMC8872756
pii:
doi:
Substances chimiques
Anti-Bacterial Agents
0
Bacterial Outer Membrane Proteins
0
Bacterial Proteins
0
Porins
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : NIGMS NIH HHS
ID : P41 GM104601
Pays : United States
Organisme : NIAID NIH HHS
ID : R01 AI136773
Pays : United States
Organisme : NHLBI NIH HHS
ID : R01 HL131673
Pays : United States
Déclaration de conflit d'intérêts
The authors declare no competing interest.
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