Protonation, geometry, charge, and partitioning properties of several prepared heterocyclic derivatives

Abstract

Several heterocyclic derivatives were evaluated experimentally to determine their physical properties and antimicrobial activity. Then these compounds were tested with Marvinsketch program to determine their protonation, geometry, charge, and partitioning. Partitioning characters (log P and log D at pI) were calculated by Consensus and Chemaxon methods while HLB was with Chemaxon and Davies methods. For example, the derivatives of EDTA based structure showed that isoelectric point (pI) did not affected by the presence of negative charge compared with its zero charge. As is expected, negative charge, presence of sulfur atoms, and type of heterocyclic moiety had a good influence on HLB values. The obtained results confirmed high harmonization between the experimental and computerized calculations especially when several of them where tested against Staphylococcus aureus, Bacillus subtilus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans.