Structure Elucidation and Interaction Dynamics of MefA-MsrD Efflux Proteins in Streptococcus pneumoniae: Impact on Macrolide Susceptibility Article Swipe
Sreeram Chandra Murthy Peela
,
Soumya Basu
,
Jyoti Sharma
,
Abdullah F. Alasmari
,
Fawaz Alasmari
,
Sultan Alalmaee
,
Sudha Ramaiah
,
Sujatha Sistla
,
Paul G. Livingstone
,
Anand Anbarasu
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acsomega.3c05210
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acsomega.3c05210
Macrolides are empirically used to treat bacterial community-acquired pneumonia (CAP). Streptococcus pneumoniae, being the major pathogen responsible for bacterial CAP with high mortality rates, express MefA-MsrD efflux pumps to hinder macrolide susceptibility. Despite its importance, the structural features of the efflux-protein complex and its impact on macrolide susceptibility have not yet been elucidated explicitly. Therefore, in the present study, combining homology, threading, and dynamics approaches, MefA and MsrD proteins in pathogenic S. pneumoniae were modeled. Both membrane (lipid-bilayer) and cytoplasmic (aqueous) environments were considered to simulate the MefA and MsrD proteins in their ideal cellular conditions followed by dynamics analyses. The simulated MefA structure represented a typical major facilitator superfamily protein structure with 13 transmembrane helices. MefA-MsrD interaction via clustering-based docking revealed low-energy conformers with stable intermolecular interactions. The higher clinical MIC value of azithromycin over erythromycin was reflected upon erythromycin eliciting stronger interactions (dissociation constant or ki = ∼52 μM) with the cytoplasmic ATP-binding MsrD than azithromycin (ki = ∼112 μM). The strong (binding energy = -132.1 ± 9.5 kcal/mol) and highly stable (root-mean-square fluctuation < 1.0 Å) physical association between MefA with MsrD was validated and was found to be unaffected by the antibiotic binding. Higher propensity of the macrolides to interact with MsrD than MefA established the importance of the former in macrolide susceptibility. Ours is probably the first report on the structural arrangements in the MefA-MsrD efflux complex and the macrolide susceptibility in S. pneumoniae. This study provides a novel lead for experimental explorations and efflux-pump inhibitor designs.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acsomega.3c05210
- OA Status
- gold
- Cited By
- 8
- References
- 58
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4387492876
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4387492876Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acsomega.3c05210Digital Object Identifier
- Title
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Structure Elucidation and Interaction Dynamics of MefA-MsrD Efflux Proteins in Streptococcus pneumoniae: Impact on Macrolide SusceptibilityWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-10-10Full publication date if available
- Authors
-
Sreeram Chandra Murthy Peela, Soumya Basu, Jyoti Sharma, Abdullah F. Alasmari, Fawaz Alasmari, Sultan Alalmaee, Sudha Ramaiah, Sujatha Sistla, Paul G. Livingstone, Anand AnbarasuList of authors in order
- Landing page
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https://doi.org/10.1021/acsomega.3c05210Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1021/acsomega.3c05210Direct OA link when available
- Concepts
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Efflux, Chemistry, Streptococcus pneumoniae, Biology, Stereochemistry, Biophysics, Biochemistry, AntibioticsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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8Total citation count in OpenAlex
- Citations by year (recent)
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2025: 5, 2024: 3Per-year citation counts (last 5 years)
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58Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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