Methicillin-Resistant Staphylococcus aureus: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids

Staphylococcus aureus (S. aureus) is responsible for several disorders including skin and soft tissue infections, bacteremia, pulmonary infections, septic arthritis, osteomyelitis, meningitis, gastroenteritis, toxic-shock syndrome, and urinary tract infections. Methicillin-resistant S. aureus (MRSA)...

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Bibliographic Details
Published in:International journal of microbiology 2022-05, Vol.2022, p.9130700-14
Main Authors: Masumi, Motahareh, Noormohammadi, Fatemeh, Kianisaba, Fatemeh, Nouri, Fatemeh, Taheri, Mohammad, Taherkhani, Amir
Format: Article
Language:English
Subjects:
Affinity
Allosteric properties
Amides
Analysis
Antibiotics
Arthritis
Bacteremia
Beta lactamases
Biocompatibility
Biomedical materials
Cell walls
Drug development
Drug resistance
Drug resistance in microorganisms
E coli
Enzymes
Flavonoids
Gastroenteritis
Gram-positive bacteria
Health aspects
Infections
Inhibitors
Isoflavones
Kaempferol
Ligands
Mathematical models
Meningitis
Methicillin
Microbiology
Molecular docking
Molecular dynamics
Morbidity
Osteomyelitis
Penicillin
Penicillin-binding protein
Penicillin-binding protein 2a
Peptidoglycans
Protein binding
Proteins
Public health
Rutin
Simulation
Soft tissues
Software
Stability analysis
Staphylococcus aureus
Staphylococcus aureus infections
Staphylococcus infections
Urinary tract
Urinary tract infections
β-Lactam antibiotics
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Summary:Staphylococcus aureus (S. aureus) is responsible for several disorders including skin and soft tissue infections, bacteremia, pulmonary infections, septic arthritis, osteomyelitis, meningitis, gastroenteritis, toxic-shock syndrome, and urinary tract infections. Methicillin-resistant S. aureus (MRSA) contains penicillin-binding protein 2a (SauPBP2a) responsible for catalyzing the peptidoglycan production within the bacterial cell wall. The binding affinity of SauPBP2a to beta-lactam antibiotics is low, and thus, it is necessary to discover new effective SauPBP2a inhibitors to combat mortality and morbidity in patients affected by MRSA. The binding affinity of 46 natural flavonoids to the SauPBP2a active site was examined via molecular docking analysis. The stability of docked poses associated with the top-ranked flavonoids was tested by performing molecular dynamics (MD) in 10 nanoseconds (ns) computer simulations. Kaempferol 3-rutinoside-7-sophoroside and rutin demonstrated a considerable binding affinity to the SauPBP2a active site (ΔGbinding 
ISSN:1687-918X
1687-9198
DOI:10.1155/2022/9130700