A Systematic Approach: Molecular Dynamics Study and Parametrisation of Gemini Type Cationic Surfactants.

ABSTRACT: The spreading of antibiotic-resistant bacteria strains is one of the most serious problem in medicine to struggle nowadays. This triggered the development of alternative antimicrobial agents in recent years. One of such group is Gemini surfactants which are massively synthesised in various structural configurations to obtain the most effective antibacterial properties. Unfortunately, the comparison of antimicrobial effectiveness among different types of Gemini agents is unfeasible since various protocols for the determination of Minimum Inhibitory Concentration are used. In this work, we proposed alternative, computational, approach for such comparison. We designed a comprehensive database of 250 Gemini surfactants. Description of structure parameters, for instance spacer type and length,

SUBMITTER: Rzycki M 

PROVIDER: S-EPMC8536075 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature