Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR and .

Online Chemical Modeling Environment (OCHEM) was used for QSAR analysis of a set of ionic liquids (ILs) tested against multi-drug resistant (MDR) clinical isolate and strains. The predictive accuracy of regression models has coefficient of determination q = 0.66 - 0.

QSAR Study of Some 1,3-Oxazolylphosphonium Derivatives as New Potent Anti-Candida Agents and Their Toxicity Evaluation.

Background: The incidence of invasive fungal infections caused by Candida spp. has increased continuously in recent decades, especially in populations of immunocompromised patients or individuals hospitalized with serious underlying diseases. Therefore, the goal of our study was the search for new potent Candida albicans inhibitors via the development of QSAR models that could speed up this search process.

Imidazolium ionic liquids as effective antiseptics and disinfectants against drug resistant S. aureus: In silico and in vitro studies.

This paper describes Quantitative Structure-Activity Relationships (QSAR) studies, molecular docking and in vitro antibacterial activity of several potent imidazolium-based ionic liquids (ILs) against S. aureus ATCC 25923 and its clinical isolate. Small set of 131 ILs was collected from the literature and uploaded in the OCHEM database.

New promising antifouling agent based on polymeric biocide polyhexamethylene guanidine molybdate.

A new polymeric biocide polyhexamethylene guanidine (PHMG) molybdate has been synthesized. The obtained cationic polymer has limited water solubility of 0.015 g/100 mL and is insoluble in paint solvents.

Imidazolium Ionic Liquids as Potential Anti-Candida Inhibitors: QSAR Modeling and Experimental Studies.

Quantitative structure-activity relationships (QSAR) of imidazolium ionic liquids (ILs) as inhibitors of C. albicans collection strains (IOA-109, KCTC 1940, ATCC 10231) have been studied. Predictive QSAR models were built using different descriptor sets for a set of 88 ionic liquids with known minimum inhibitory concentrations (MIC) against C.

Antibacterial Activity of Imidazolium-Based Ionic Liquids Investigated by QSAR Modeling and Experimental Studies.

Predictive QSAR models for the inhibitors of B. subtilis and Ps. aeruginosa among imidazolium-based ionic liquids were developed using literary data.