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

Abstract

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.

Heterologous Machine Learning for the Identification of Antimicrobial Activity in Human-Targeted Drugs

“…Previous computational approaches to identify antibiotics using Quantitative Structure-Activity Relationships (QSAR) [8,9] and machine-learning-based [10,11] procedures have been reported. In these computational approaches, non-peptidic chemical compounds (from now on referred to as NPCC) are represented by chemical descriptors (e.g., LogP , molecular weight, polarizability) and each compound is labeled as antibiotic or non-antibiotic; then a clustering algorithm separates antibiotics from non-antibiotics.…”

Scorpion-Venom-Derived Antimicrobial Peptide Css54 Exerts Potent Antimicrobial Activity by Disrupting Bacterial Membrane of Zoonotic Bacteria

“…This has increased the antibiotic resistance of bacteria and become a global issue [ 10 ]. Preventing and controlling zoonotic diseases is crucial for the development of the livestock industry and maintaining public health [ 11 ]. Thus, alternatives to antibiotics should be used to kill bacteria without inducing resistance.…”