Towards the prediction of antimicrobial efficacy for 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) Towards the prediction of antimicrobial efficacy for hydrogen bonded, self-associating amphiphiles. ChemMedChem, . ISSN 1860-7179. (doi:10.1002/cmdc.202000533) (KAR id:83798)

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Official URL: http://dx.doi.org/10.1002/cmdc.202000533

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.

Item Type:	Article
DOI/Identification number:	10.1002/cmdc.202000533
Uncontrolled keywords:	Antimicrobial, Amphiphiles, Supramolecular, Chemistry Hydrogen bonds, Structure-activity relationships
Subjects:	Q Science Q Science > QD Chemistry Q Science > QD Chemistry > QD431 Organic Chemistry- Biochemistry- Proteins, peptides, amino acids
Divisions:	Divisions > Division of Natural Sciences > Biosciences Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	Jennifer Hiscock
Date Deposited:	28 Oct 2020 14:46 UTC
Last Modified:	05 Nov 2024 12:49 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/83798 (The current URI for this page, for reference purposes)

University of Kent Author Information

Chu, Dominique.

Creator's ORCID:	https://orcid.org/0000-0002-3706-2905
CReDIT Contributor Roles:

Shepherd, H.J..

Creator's ORCID:	https://orcid.org/0000-0003-0832-4475
CReDIT Contributor Roles:

Blackholly, Laura R..

Creator's ORCID:
CReDIT Contributor Roles:

Mulvihill, Daniel P..

Creator's ORCID:	https://orcid.org/0000-0003-2502-5274
CReDIT Contributor Roles:

Hiscock, Jennifer R..

Creator's ORCID:	https://orcid.org/0000-0002-1406-8802
CReDIT Contributor Roles:

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