Solution dependent self-association leads to the production of tuneable hydrogels and spherical aggregates with antimicrobial activity against MRSA and E. coli.

Herein we report 50 structurally related supramolecular selfassociating 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, gasphase, 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 propertyantimicrobial 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 co-formulation of supramolecular self-associating amphiphiles (SSAs) enhances solution state physicochemical properties and increases efficacy against methicillin-resistant Staphylococcus aureus.

Herein, we present a series of supramolecular self-associating amphiphilic (SSA) salts and establish the potential for these molecular constructs to act as next-generation solution-state molecular delivery vehicles. We characterise the self-association of these SSAs, both alone and when co-formulated with a variety of drug(like) competitive guest species. Single crystal X-ray diffraction studies enable the observation of hydrogen-bonded self-association events in the solid state, whilst high resolution mass spectrometry confirms the presence of anionic SSA dimers in the gas-phase. These same anionic SSA dimeric species are also identified within a competitive organic solvent environment (DMSO-d6/0.5% H2O). However, extended self-associated aggregates are observed to form under aqueous conditions (H2O/5.0% EtOH) in both the absence and presence of these competitive guest species. Finally, through the completion of these studies, we present a framework to support others in the characterisation of such systems.

Using supramolecular self-associating amphiphiles (SSAs) and antimicrobial/therapeutic agents as combination therapies that lead to increased efficacy against Escherichia coli.

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Using low-level computational modelling to predict solution state association constants and binding modes for the identification of appropriate CWA simulants.

Amphiphilic agents demonstrate selective antimicrobial activity against MRSA and are shown to form interesting macrocyclic structures in the solid state.