| Autor: |
Sánchez-Lara E; Centro de Química del Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico., Treviño S; Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico., Sánchez-Gaytán BL; Centro de Química del Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico., Sánchez-Mora E; Instituto de Física 'Luis Rivera Terrazas', Benemérita Universidad Autónoma de Puebla, Puebla, Mexico., Eugenia Castro M; Centro de Química del Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico., Meléndez-Bustamante FJ; Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico., Méndez-Rojas MA; Departamento de Ciencias Químico-Biológicas, Universidad de las Américas Puebla, Puebla, Mexico., González-Vergara E; Centro de Química del Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, Puebla, Mexico. |
| Jazyk: |
angličtina |
| Zdroj: |
Frontiers in chemistry [Front Chem] 2018 Oct 02; Vol. 6, pp. 402. Date of Electronic Publication: 2018 Oct 02 (Print Publication: 2018). |
| DOI: |
10.3389/fchem.2018.00402 |
| Abstrakt: |
Cytosine, a DNA and RNA building-block, and Metformin, the most widely prescribed drug for the treatment of Type 2 Diabetes mellitus were made to react separately with ammonium or sodium metavanadates in acidic aqueous solutions to obtain two polyoxovanadate salts with a 6:1 ratio of cation-anion. Thus, compounds [HCyt] 6 [V 10 O 28 ]·4H 2 O, 1 and [HMetf] 6 [V 10 O 28 ]·6H 2 O, 2 (where HCyt = Cytosinium cation, [C 4 H 6 N 3 O] + and HMetf = Metforminium cation, [C 4 H 12 N 5 ] + ) were obtained and characterized by elemental analysis, single crystal X-ray diffraction, vibrational spectroscopy (IR and Raman), solution 51 V-NMR, thermogravimetric analysis (TGA-DTGA), as well as, theoretical methods. Both compounds crystallized in P 1 ¯ space group with Z' = 1/2, where the anionic charge of the centrosymmetric ion [V 10 O 28 ] 6- is balanced by six Cytosinium and six Metforminium counterions, respectively. Compound 1 is stabilized by π-π stacking interactions coming from the aromatic rings of HCyt cations, as denoted by close contacts of 3.63 Å. On the other hand, guanidinium moieties from the non-planar HMetf in Compound 2 interact with decavanadate μ 2 -O atoms via N-H···O hydrogen bonds. The vibrational spectroscopic data of both IR and Raman spectra show that the dominant bands in the 1000-450 cm -1 range are due to the symmetric and asymmetric ν (V-O) vibrational modes. In solution, 51 V-NMR experiments of both compounds show that polyoxovanadate species are progressively transformed into the monomeric, dimeric and tetrameric oxovanadates. The thermal stability behavior suggests a similar molecular mechanism regarding the loss of water molecules and the decomposition of the organic counterions. Yet, no changes were observed in the TGA range of 540-580°C due to the stability of the [V 10 O 28 ] 6- fragment. Dispersion-corrected density functional theory (DFT-D) calculations were carried out to model the compounds in aqueous phase using a polarized continuum model calculation. Optimized structures were obtained and the main non-covalent interactions were characterized. Biological activities of these compounds are also under investigation. The combination of two therapeutic agents opens up a window toward the generation of potential metalopharmaceuticals with new and exciting pharmacological properties. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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