New bipyrazolic compounds: synthesis, characterization, antibacterial activity and computational studies

0505134 - FZÚ 2020 RIV NL eng J - Článek v odborném periodiku
Harit, T. - Dahmani, M. - Gaamouche, S. - Malek, F. - Dušek, Michal - Manseri, A. - Asehraou, A. - El Bali, B.
New bipyrazolic compounds: synthesis, characterization, antibacterial activity and computational studies.
Journal of Molecular Structure. Roč. 1176, Jan (2019), s. 110-116. ISSN 0022-2860. E-ISSN 1872-8014
Grant CEP: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA14-03276S
GRANT EU: European Commission(CZ) CZ.2.16/3.1.00/24510
Institucionální podpora: RVO:68378271
Klíčová slova: antibacterial activity * crystal structure * DFT calculation * pyrazole * spectroscopy
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 2.463, rok: 2019
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.molstruc.2018.08.073

The synthesis and characterization of new functionalized bipyrazolic compounds were reported. The antibacterial activity against two Gram positive and two Gram negative bacteria was also investigated. Quantum calculations using DFT method have been performed to determine the structure activity relationship (SAR). The molecular electrostatic potential surface (MEPS) evidenced the favorable effect of the presence of an electrophilic site in enhancing the antibacterial activity of such compounds.
Trvalý link: http://hdl.handle.net/11104/0296641