On UV-Vis spectra and structure of the anticancer drug camptothecin in solutions

被引：12

作者：

Dvoranova, Dana ^{[1
]}

Bobenicova, Miroslava ^{[1
]}

Soralova, Stanislava ^{[1
,2
]}

Breza, Martin ^{[1
]}

机构：

[1] Slovak Univ Technol Bratislava, Fac Chem & Food Technol, Dept Phys Chem, SK-81237 Bratislava, Slovakia

[2] Comenius Univ, Fac Pharm, Dept Pharmaceut Chem, SK-83232 Bratislava, Slovakia

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 580卷

关键词：

EXCITATION-ENERGIES; AQUEOUS-SOLUTION; TOPOISOMERASE-I; APPROXIMATION; INHIBITOR; TOPOTECAN;

D O I：

10.1016/j.cplett.2013.07.001

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

UV-Vis spectra of camptothecin (CPT) in toluene, acetone, ethanol, acetonitrile, dimethylsulfoxide and aqueous solutions are investigated by UV-Vis spectroscopy and DFT calculations. The structures of CPT and its pi-dimer have been optimized using B3LYP and B97D functionals with cc-pVDZ basis sets. Solvent effects were estimated using the Integral Equation Formalism Polarizable Continuum Model. Electron transitions in the studied systems were evaluated by TD-DFT treatment. Whereas the strong peak at the highest wavelength corresponds to the CPT monomer, the existence of the blue shifted one may be explained by its pi-dimers formation instead of CPT hydrogen bonding with water molecules. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：141 / 144

页数：4

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