Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones
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Armaković, Sanja J.
Todorović, Tamara R.
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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.
Keywords:Thiosemicarbazones / Single crystal X-ray analysis / Antimicrobial activity / Drug likenes parameters / DFT
Source:Journal of Molecular Structure, 2020, 1203
- Elsevier, Amsterdam
Funding / projects:
- Provincial Secretariat for Higher Education and Scientific Research, Autonomous Province of Vojvodina [142-451-2362/2018-01]
- info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172057/RS// (RS-172057)
- info:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/41017/RS// (RS-41017)
- info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173019/RS// (RS-173019)