In Vitro Antimicrobial Activity, DFT/ADMET Studies And Molecular Docking of N-Salicylidene-O-Substituted-Aniline as Inhibitors of HERG I and HERG II

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Mohamed Yazid Belghit , Abir Ben Aissa , Malika Berredjem , Rania Bahadi, Chahra Benzaid, Abdelhamid Moussi, Salah Neghmouche Nacer , Ajmal R Bhat, Ismahene Grib

Abstract

A series of N-salicylidene-o-R-aniline were evaluated against three bacterial strains known to cause human infections: Staphylococcus aureus (ATCC 25923), Pseudomonas aeruginosa (ATCC 27853), and Escherichia coli (ATCC 25922). We determined the inhibitory activity of these compounds using two methods: disc diffusion and liquid media dilution. We compared this activity with that of the antibiotic Gentamicin. All compounds confirm a reliable correlation with pharmacokinetic parameters. For specific AMES toxicity, hepatotoxicity, hERG I, and hERG II inhibitors, it is noteworthy that the simulated toxicity model showed greater promise. Particularly the predictive study suggested that these molecular systems have potential therapeutic affinity.

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