Articles with "fukui functions" as a keyword



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Biological action of molecular adduct pyrazole:trichloroacetic acid on Candida albicans and ctDNA - A combined experimental, Fukui functions calculation and molecular docking analysis

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Published in 2019 at "Journal of Molecular Structure"

DOI: 10.1016/j.molstruc.2019.02.006

Abstract: Abstract A molecular adduct, pyrazole:trichloroacetic acid (PTCAA) exhibits a greater scavenging activity against standard DPPH• radical which was validated through Fukui functions calculation. The synthesised material was crystallized by slow evaporation – solution method at… read more here.

Keywords: molecular docking; fukui functions; molecular adduct; adduct pyrazole ... See more keywords