<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></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.

Quantum-chemical study of the active sites of camptothecin through their Cu(II) coordination ability

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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...

Quantum-chemical study of the active sites of camptothecin through their Cu(II) coordination ability

Published Online: Jul 06, 2018

Page range: 6 - 10

DOI: https://doi.org/10.2478/acs-2018-0002

Keywords
B3LYP geometry optimization, camptothecin, population analysis, topological analysis of electron density

© 2018 Marek Štekláč, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Quantum-chemical study of the active sites of camptothecin through their Cu(II) coordination ability

Published Online: Jul 06, 2018

Page range: 6 - 10

DOI: https://doi.org/10.2478/acs-2018-0002

KeywordsB3LYP geometry optimization, camptothecin, population analysis, topological analysis of electron density

© 2018 Marek Štekláč, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
B3LYP geometry optimization, camptothecin, population analysis, topological analysis of electron density