Quantum-chemical study of the active sites of camptothecin through their Cu(II) coordination ability
Department of Physical Chemistry, Faculty of Chemical and Food Technology STU, Radlinského 9, 812 37 Bratislava, Slovakia
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Abstract: The structures of camptothecin (CPT) lactone form and its complexes with Cu(II) were optimized at B3LYP/6-311G* level of theory. Their electronic structures were evaluated via QTAIM topological analysis of electron density and Mulliken population analysis. Stability, electron density distribution and geometrical factors of the optimized systems were compared. Both CPT nitrogen atoms show lower affinity to Cu(II) compared to the oxygen ones. Both the oxygen atom in the CPT lactone ring and the one in the neighbouring carbonyl group show the highest affinity to Cu(II) and the highest stability of Cu-CPT complexes which indicates the most probable CPT reaction sites.
Keywords: B3LYP geometry optimization, camptothecin, population analysis, topological analysis of electron density
Full paper in Portable Document Format: acs_0293.pdf
Acta Chimica Slovaca, Vol. 11, No. 1, 2018, pp. 6—10, DOI: 10.2478/acs-2018-0002