Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones

In this work pharmaceutical application of focused library of six quinoline-based chalcogensemicarbazones (QBCs) was tested through determination of their antimicrobial activity against twenty-eight Gram-negative and Gram-positive strains from different origin. Pharmacokinetic properties have been assessed by the analysis of frequently employed drug likeness parameters. Computational study has been complemented with calculation of their global and local reactive properties, within the framework of density functional theory (DFT). Among other information, DFT calculations helped us to locate the most reactive sites of investigated QBCs and to identify their sensitivity towards the oxidation. [Display omitted] •Experimental and In-silico study of six quinoline-based chalcogensemicarbazones.•Selenium-based compounds show potent activity against Listeria strains.•Calculated reactive properties are severely influenced by chalcogen atom type.•Drug likenes parameters are also calculated.