Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385487845> ?p ?o ?g. }
- W4385487845 endingPage "29301" @default.
- W4385487845 startingPage "29292" @default.
- W4385487845 abstract "Staphylococcus aureus-mediated infection is a serious threat in this antimicrobial-resistant world. S. aureus has become a “superbug” by challenging conventional as well as modern treatment strategies. Nowadays, drug repurposing has become a new trend for the discovery of new drug molecules. This study focuses on evaluating FDA-approved drugs that can be repurposed against S. aureus infection. Steered molecular dynamics (SMD) has been performed for Lumacaftor and Olaparib against staphylococcal FemX to understand their binding to the active site. A time-dependent external force or rupture force has been applied to the ligands to calculate the force required to dislocate the ligand from the binding pocket. SMD analysis indicates that Lumacaftor has a high affinity for the substrate binding pocket in comparison to Olaparib. Umbrella sampling exhibits that Lumacaftor possesses a higher free energy barrier to displace it from the ligand-binding site. The bactericidal activity of Lumacaftor and Olaparib has been tested, and it shows that Lumacaftor has moderate activity along with biofilm inhibition potential (MIC value with conc. 128 μg/mL). Pharmacokinetic and toxicology evaluations indicate that Lumacaftor has higher pharmacokinetic potential with lower toxicity. This is the first experimental report where staphylococcal FemX has been targeted for the discovery of new drugs. It is suggested that Lumacaftor may be a potential lead molecule against S. aureus." @default.
- W4385487845 created "2023-08-03" @default.
- W4385487845 creator A5007472894 @default.
- W4385487845 creator A5032322057 @default.
- W4385487845 creator A5074148224 @default.
- W4385487845 creator A5081768700 @default.
- W4385487845 date "2023-08-02" @default.
- W4385487845 modified "2023-09-23" @default.
- W4385487845 title "Targeting Staphylococcal Cell–Wall Biosynthesis Protein FemX Through Steered Molecular Dynamics and Drug-Repurposing Approach" @default.
- W4385487845 cites W1031578623 @default.
- W4385487845 cites W1960450979 @default.
- W4385487845 cites W1975942496 @default.
- W4385487845 cites W1979973356 @default.
- W4385487845 cites W1991318278 @default.
- W4385487845 cites W2009867031 @default.
- W4385487845 cites W2016359652 @default.
- W4385487845 cites W2031066044 @default.
- W4385487845 cites W2040892768 @default.
- W4385487845 cites W2045683699 @default.
- W4385487845 cites W2052343711 @default.
- W4385487845 cites W2052779789 @default.
- W4385487845 cites W2069457036 @default.
- W4385487845 cites W2086216302 @default.
- W4385487845 cites W2102169076 @default.
- W4385487845 cites W2105194029 @default.
- W4385487845 cites W2107564904 @default.
- W4385487845 cites W2111616162 @default.
- W4385487845 cites W2115119951 @default.
- W4385487845 cites W2137576925 @default.
- W4385487845 cites W2147993766 @default.
- W4385487845 cites W2154775956 @default.
- W4385487845 cites W2158425599 @default.
- W4385487845 cites W2347102183 @default.
- W4385487845 cites W2396930286 @default.
- W4385487845 cites W2593436234 @default.
- W4385487845 cites W2605699627 @default.
- W4385487845 cites W2607053658 @default.
- W4385487845 cites W2806188947 @default.
- W4385487845 cites W2898528276 @default.
- W4385487845 cites W2951862050 @default.
- W4385487845 cites W2996442543 @default.
- W4385487845 cites W3011798682 @default.
- W4385487845 cites W304376472 @default.
- W4385487845 cites W3046249735 @default.
- W4385487845 cites W3091189120 @default.
- W4385487845 cites W3097145107 @default.
- W4385487845 cites W3139493274 @default.
- W4385487845 cites W3200361613 @default.
- W4385487845 cites W4200399592 @default.
- W4385487845 cites W4200418405 @default.
- W4385487845 cites W4211238337 @default.
- W4385487845 cites W4213337301 @default.
- W4385487845 cites W4221019175 @default.
- W4385487845 cites W4221095324 @default.
- W4385487845 cites W4223999704 @default.
- W4385487845 cites W4280513623 @default.
- W4385487845 cites W4289315852 @default.
- W4385487845 cites W4291017913 @default.
- W4385487845 cites W4293253859 @default.
- W4385487845 cites W4295279868 @default.
- W4385487845 cites W4302010917 @default.
- W4385487845 cites W4312084320 @default.
- W4385487845 cites W4312201844 @default.
- W4385487845 cites W4313545024 @default.
- W4385487845 cites W4318348079 @default.
- W4385487845 cites W4319082486 @default.
- W4385487845 doi "https://doi.org/10.1021/acsomega.3c02691" @default.
- W4385487845 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37599983" @default.
- W4385487845 hasPublicationYear "2023" @default.
- W4385487845 type Work @default.
- W4385487845 citedByCount "0" @default.
- W4385487845 crossrefType "journal-article" @default.
- W4385487845 hasAuthorship W4385487845A5007472894 @default.
- W4385487845 hasAuthorship W4385487845A5032322057 @default.
- W4385487845 hasAuthorship W4385487845A5074148224 @default.
- W4385487845 hasAuthorship W4385487845A5081768700 @default.
- W4385487845 hasBestOaLocation W43854878451 @default.
- W4385487845 hasConcept C103637391 @default.
- W4385487845 hasConcept C181199279 @default.
- W4385487845 hasConcept C182979987 @default.
- W4385487845 hasConcept C185592680 @default.
- W4385487845 hasConcept C18903297 @default.
- W4385487845 hasConcept C2779489039 @default.
- W4385487845 hasConcept C2779962180 @default.
- W4385487845 hasConcept C2780035454 @default.
- W4385487845 hasConcept C519536355 @default.
- W4385487845 hasConcept C523546767 @default.
- W4385487845 hasConcept C54355233 @default.
- W4385487845 hasConcept C55493867 @default.
- W4385487845 hasConcept C70721500 @default.
- W4385487845 hasConcept C71924100 @default.
- W4385487845 hasConcept C74187038 @default.
- W4385487845 hasConcept C82381507 @default.
- W4385487845 hasConcept C86803240 @default.
- W4385487845 hasConcept C98274493 @default.
- W4385487845 hasConceptScore W4385487845C103637391 @default.
- W4385487845 hasConceptScore W4385487845C181199279 @default.
- W4385487845 hasConceptScore W4385487845C182979987 @default.