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Towards the Prediction of Antimicrobial Efficacy for Hydrogen Bonded, Self-Associating Amphiphiles.

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.

SUBMITTER: Allen N

PROVIDER: S-EPMC7756459 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Towards the Prediction of Antimicrobial Efficacy for Hydrogen Bonded, Self-Associating Amphiphiles.

Allen Nyasha N White Lisa J LJ Boles Jessica E JE Williams George T GT Chu Dominique F DF Ellaby Rebecca J RJ Shepherd Helena J HJ Ng Kendrick K L KKL Blackholly Laura R LR Wilson Ben B Mulvihill Daniel P DP Hiscock Jennifer R JR

ChemMedChem 20201016 22

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 structura ...[more]

PMID: 32930504

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