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Predicting the antimicrobial efficacy of hydrogen bonded, self‐associating amphiphiles

Allen, Nyasha, White, Lisa J., Boles, Jessica E., Williams, George T., Chu, Dominique, Ellaby, Rebecca J., Shepherd, H.J., Ng, Kendrick K. L., Blackholly, Laura R., Wilson, B., and others. (2020) Predicting the antimicrobial efficacy of hydrogen bonded, self‐associating amphiphiles. ChemMedChem, . ISSN 1860-7179. (doi:10.1002/cmdc.202000533) (KAR id:82922)


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.

Item Type: Article
DOI/Identification number: 10.1002/cmdc.202000533
Subjects: Q Science
Q Science > QD Chemistry
Q Science > QR Microbiology
Divisions: Faculties > Sciences > School of Biosciences
Faculties > Sciences > School of Computing
Faculties > Sciences > School of Physical Sciences
Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Jennifer Hiscock
Date Deposited: 15 Sep 2020 11:42 UTC
Last Modified: 23 Sep 2020 13:43 UTC
Resource URI: (The current URI for this page, for reference purposes)
Chu, Dominique:
Shepherd, H.J.:
Mulvihill, Daniel P.:
Hiscock, Jennifer R.:
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