Predicting the antimicrobial efficacy of hydrogen bonded, self-associating amphiphiles.

Predicting the antimicrobial efficacy of hydrogen bonded, self-associating amphiphiles. ChemMedChem. 2020 Sep 15;: Authors: Allen N, White L, Boles J, Williams G, Chu D, Ellaby R, Shepherd H, Ng K, Blackholly L, Wilson B, Mulvihill D, Hiscock J Abstract 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. PMID: 32930504 [PubMed - as supplied by publisher]
Source: ChemMedChem - Category: Chemistry Authors: Tags: ChemMedChem Source Type: research