Identification of potential antimicrobials against Salmonella typhimurium and Listeria monocytogenes using Quantitative Structure-Activity Relation modeling. 2017

Ethan C Rath, and Hunter Gill, and Yongsheng Bai
Department of Biology, Indiana State University, Terre Haute, IN, United States of America.

The shelf-life of fresh carcasses and produce depends on the chemical and physical properties of antimicrobials currently used for treatment. For many years the gold standard of these antimicrobials has been Cetylpyridinium Chloride (CPC) a quaternary ammonium compound (QAC). CPC is very effective at removing bacterial pathogens from the surface of chicken but has not been approved for other products due to a toxic residue left behind after treatment. Currently there is also a rising trend in QAC resistant bacteria. In order to find new compounds that can combat both antimicrobial resistance and the toxic residue we have developed two Quantitative Structure-Activity Relationship (QSAR) models for Salmonella typhimurium and Listeria monocytogenes. These models have been shown to be accurate and reliable through multiple internal and external validation techniques. In processing these models we have also identified important descriptors and structures that may be key in producing a viable compound. With these models, development and testing of new compounds should be greatly simplified.

UI MeSH Term Description Entries
D008089 Listeria monocytogenes A species of gram-positive, rod-shaped bacteria widely distributed in nature. It has been isolated from sewage, soil, silage, and from feces of healthy animals and man. Infection with this bacterium leads to encephalitis, meningitis, endocarditis, and abortion.
D000900 Anti-Bacterial Agents Substances that inhibit the growth or reproduction of BACTERIA. Anti-Bacterial Agent,Anti-Bacterial Compound,Anti-Mycobacterial Agent,Antibacterial Agent,Antibiotics,Antimycobacterial Agent,Bacteriocidal Agent,Bacteriocide,Anti-Bacterial Compounds,Anti-Mycobacterial Agents,Antibacterial Agents,Antibiotic,Antimycobacterial Agents,Bacteriocidal Agents,Bacteriocides,Agent, Anti-Bacterial,Agent, Anti-Mycobacterial,Agent, Antibacterial,Agent, Antimycobacterial,Agent, Bacteriocidal,Agents, Anti-Bacterial,Agents, Anti-Mycobacterial,Agents, Antibacterial,Agents, Antimycobacterial,Agents, Bacteriocidal,Anti Bacterial Agent,Anti Bacterial Agents,Anti Bacterial Compound,Anti Bacterial Compounds,Anti Mycobacterial Agent,Anti Mycobacterial Agents,Compound, Anti-Bacterial,Compounds, Anti-Bacterial
D012486 Salmonella typhimurium A serotype of Salmonella enterica that is a frequent agent of Salmonella gastroenteritis in humans. It also causes PARATYPHOID FEVER. Salmonella typhimurium LT2
D021281 Quantitative Structure-Activity Relationship A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds. Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative

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