Romanian Society of Pharmaceutical Sciences

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AB INITIO STUDY OF THE Na–COLCHICINE POSITIVELY CHARGED COMPLEX

EDE BODOKI1, DIANA BOGDAN2*, ROBERT SĂNDULESCU1

1."Iuliu Hațieganu" University of Medicine and Pharmacy, Faculty of Pharmacy, 4 Louis Pasteur St., 400349 Cluj-Napoca, Romania
2.National Institute for Research and Development of Isotopic and Molecular Technologies, Molecular and Biomolecular Department, 103 Donath St., 400293 Cluj-Napoca, Romania

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Colchicine’s multimodal mechanism of action, strongly correlated with its inherent chemical properties, is still in the focal point of the very recent biomedical studies. In the present study we investigated the geometry and electronic structure of Na– colchicine positively charged complex (metal adduct ion) using DFT and Hartree-Fock calculations. The geometry of the metal adduct is investigated for eight different positions of sodium ion relative to the colchicine molecule. The influence of Na+ upon the electronic structure of colchicine is emphasized by pointing out the changes in the total energy and electronic structure of the resulting complex.