Towards the Prediction of Antimicrobial Efficacy for Hydrogen Bonded, Self-Associating Amphiphiles.
Towards the Prediction of Antimicrobial Efficacy for Hydrogen Bonded, Self-Associating Amphiphiles.
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DOI：
10.1002/cmdc.202000533
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发表时间：
2020-11-18
期刊：
影响因子：
3.4
通讯作者：
Hiscock JR
中科院分区：
文献类型：
--
作者：
Allen N;White LJ;Boles JE;Williams GT;Chu DF;Ellaby RJ;Shepherd HJ;Ng KKL;Blackholly LR;Wilson B;Mulvihill DP;Hiscock JR
本文报道了50种结构相关的超分子自缔合两亲性（SSA）盐及其相关化合物。这些SSAs被证明是抗菌药物，对临床感兴趣的模型革兰氏阳性（耐甲氧西林金黄色葡萄球菌）和/或革兰氏阴性（大肠杆菌）细菌有活性。通过结合溶液态、气相、固态和硅测量，我们确定了这50种结构相关化合物中的每一种的14种不同的物理化学参数。然后使用这些参数集来确定我们的模型革兰氏阴性和革兰氏阳性细菌的分子结构-物理化学性质-抗菌活性关系，同时为阐明SSA模式的抗菌作用提供见解。研究了50种超分子自结合盐（SSAs）及其相关化合物对MRSA和大肠杆菌的抑菌效果。此外，对该文库中的每种化合物进行了14种不同的物理化学性质的实验测定。从这些数据中，我们确定了化合物结构、理化性质和抗菌活性之间的关系。
Herein we report 50 structurally related supramolecular self‐associating amphiphilic (SSA) salts and related compounds. These SSAs are shown to act as antimicrobial agents, active against model Gram‐positive (methicillin‐resistant Staphylococcus aureus) and/or Gram‐negative (Escherichia coli) bacteria of clinical interest. Through a combination of solution‐state, gas‐phase, solid‐state and in silico measurements, we determine 14 different physicochemical parameters for each of these 50 structurally related compounds. These parameter sets are then used to identify molecular structure‐physicochemical property‐antimicrobial activity relationships for our model Gram‐negative and Gram‐positive bacteria, while simultaneously providing insight towards the elucidation of SSA mode of antimicrobial action. The antimicrobial efficacy of 50 supramolecular self‐associating salts (SSAs) and related compounds was established against MRSA and E. coli. In addition, 14 different physicochemical properties were determined experimentally for each compound within this library. From these data we identified relationships between compound structure, physiochemical property, and antimicrobial activity.
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影响因子：
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