Calculations of Geometric Parameters and Physicochemical Properties of Complexes Formed of FE(II)-Reactive 1,2,4-Trioxolane Ring and Some Anti-Malaria Drugs Via Traceless Linker
- Autores: Bayat Z.1, Gholizadeh A.1
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Afiliações:
- Department of Chemistry, Quchan Branch, Islamic Azad University
- Edição: Volume 53, Nº 5 (2019)
- Páginas: 411-418
- Seção: Article
- URL: https://journals.rcsi.science/0091-150X/article/view/245789
- DOI: https://doi.org/10.1007/s11094-019-02012-0
- ID: 245789
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Resumo
There is a method to employ aberrant levels of mobile ferrous iron (Fe(II)) for selective drug delivery in vivo. This approach makes use of a 1,2,4-trioxolane moiety, which serves as an Fe(II)- sensitive “trigger,” making drug release contingent on Fe(II)-promoted trioxolane fragmentation. In this study we focused on the prototype drug conjugate of 1,2,4-trioxolane ring joined via a traceless linker to drug species, which is conjugated to the linker via a free amine or alcohol function to form a complex.We studied four complexes formed of different drugs with various linkers. The structure and physicochemical properties of complexes were studied using the Hartree – Fock method with 6-311++G** basis set. The influence of the oxalan ring and various drugs on the properties of complexes has been studied. Geometric parameter, energies, nuclear chemical shielding constants, direction of dipole moment vector, partition coefficients, electric polarizabilities, and other physicochemical properties of these compounds have been calculated.
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Sobre autores
Z. Bayat
Department of Chemistry, Quchan Branch, Islamic Azad University
Autor responsável pela correspondência
Email: z.bayat@ymail.com
Irã, Quchan
A. Gholizadeh
Department of Chemistry, Quchan Branch, Islamic Azad University
Email: z.bayat@ymail.com
Irã, Quchan