Application of Rough Set Theory to Prediction of Antimicrobial Activity of Bis-Quaternary Imidazolium Chlorides

Abstract

The paper investigates relationships between chemical structure, surface active properties and antibacterial activity of 70 bis-quaternary imidazolium chlorides. Chemical structure and properties of imidazolium chlorides were described by 7 condition attributes and antimicrobial properties were mapped by a decision attribute. Dominance-based Rough Set Approach (DRSA) was applied to discover a priori unknown rules exhibiting monotonicity relationships in the data, which hold in some parts of the evaluation space. Strong decision rules discovered in this way may enable creating prognostic models of new compounds with favorable antimicrobial properties. Moreover, relevance of the attributes estimated from the discovered rules allows to distinguish which of the structure and surface active properties describe compounds that have the most preferable and the least preferable antimicrobial properties.

Structure-Activity Relationships of the Imidazolium Compounds as Antibacterials of Staphylococcus aureus and Pseudomonas aeruginosa

“…Previous research in this area [ 8 , 16 , 17 ] has shown that good antimicrobial activity for a group of analyzed gemini chlorides is related to n-spacer equal to or longer than 6 atoms of carbon. Moreover, we discovered more features in a strong relationship with a good antifungal activity, regarding Candida albicans strains.…”