Rath Ethan C, Gill Hunter, Bai Yongsheng
Department of Biology, Indiana State University, Terre Haute, IN, United States of America.
Department of Chemistry and Physics, Indiana State University, Terre Haute, IN, United States of America.
PLoS One. 2017 Dec 13;12(12):e0189580. doi: 10.1371/journal.pone.0189580. eCollection 2017.
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.
新鲜畜体和农产品的保质期取决于当前用于处理的抗菌剂的化学和物理性质。多年来，这些抗菌剂的金标准一直是十六烷基氯化吡啶（CPC），一种季铵化合物（QAC）。CPC在去除鸡肉表面的细菌病原体方面非常有效，但由于处理后会留下有毒残留物，尚未被批准用于其他产品。目前，耐QAC细菌也呈上升趋势。为了找到能够对抗抗菌耐药性和有毒残留物的新化合物，我们针对鼠伤寒沙门氏菌和单核细胞增生李斯特菌开发了两种定量构效关系（QSAR）模型。通过多种内部和外部验证技术，这些模型已被证明是准确可靠的。在处理这些模型的过程中，我们还确定了可能是生产可行化合物的关键的重要描述符和结构。有了这些模型，新化合物的开发和测试应该会大大简化。
