Apr 20, 2020

In Silico Identification Of Novel PRFA Inhibitors To Fight Listeriosis: A Virtual Screening And Molecular Dynamics Studies

BioRxiv : the Preprint Server for Biology
B. NizamiXabier Arias-Moreno

Abstract

Listeria monocytogenes is considered to be one of the most dangerous foodborne pathogens as it can cause listeriosis, a life-threatening human disease. While the incidence of listeriosis is very low its fatality rate is exceptionally high. Because many multi-resistance Listeria monocytogenes strains that do not respond to conventional antibiotic therapy have been recently described, development of new antimicrobials to fight listeriosis is necessary. The positive regulatory factor A (PrfA) is a key homodimeric transcription factor that modulates the transcription of multiple virulence factors which are ultimately responsible of Listeria monocytogenes pathogenicity. In the present manuscript we describe several new potential PrfA inhibitors that were identified after performing ligand-based virtual screening followed by structure-based virtual screening against the wild-type PrfA structure. The three top-scored drug-likeness inhibitors bound to the wild-type PrfA structure were further assessed by Molecular Dynamics simulations. Besides, the three top-scored inhibitors were docked into a constitutive active apoPrfA mutant structure and the corresponding complexes were also simulated. According to the obtained data, PUBChem 87534...Continue Reading

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Mentioned in this Paper

Clinical Study by Phase
Electrocochleography
G-Protein-Coupled Receptors
Entire Basal Nuclei
Activated Charcoal
Theta Rhythm
Neuropathology
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Macrophage
Neoplasms, Multiple Primary

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