2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity
Metadatos
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MDPI
Materia
Decavanadate 2-aminopyrimidinium Experimental and theoretical characterization DFT Docking RNA/DNA
Date
2021Referencia bibliográfica
García-García, A.; Noriega, L.; Meléndez-Bustamante, F.J.; Castro, M.E.; Sánchez-Gaytán, B.L.; Choquesillo-Lazarte, D.; González-Vergara, E.; Rodríguez-Diéguez, A. 2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity. Inorganics 2021, 9, 67. https://doi.org/10.3390/ inorganics9090067
Patrocinador
100517029-VIEP, 100233622-VIEP, SEP PRODEP BUAPPTC_617, and PRODEP Academic Group BUAP-CA-263 (SEP, Mexico); Junta de Andalucía (Spain), project number FQM-394Résumé
The interest in decavanadate anions has increased in recent decades, since these clusters
show interesting applications as varied as sensors, batteries, catalysts, or new drugs in medicine.
Due to the capacity of the interaction of decavanadate with a variety of biological molecules because
of its high negative charge and oxygen-rich surface, this cluster is being widely studied both in vitro
and in vivo as a treatment for several global health problems such as diabetes mellitus, cancer,
and Alzheimer’s disease. Here, we report a new decavanadate compound with organic molecules
synthesized in an aqueous solution and structurally characterized by elemental analysis, infrared
spectroscopy, thermogravimetric analysis, and single-crystal X-ray diffraction. The decavanadate
anion was combined with 2-aminopyrimidine to form the compound [2-ampymH]6[V10O28]·5H2O
(1). In the crystal lattice, organic molecules are stacked by π–π interactions, with a centroid-tocentroid distance similar to that shown in DNA or RNA molecules. Furthermore, computational
DFT calculations of Compound 1 corroborate the hydrogen bond interaction between pyrimidine
molecules and decavanadate anions, as well as the π–π stacking interactions between the central
pyrimidine molecules. Finally, docking studies with test RNA molecules indicate that they could
serve as other potential targets for the anticancer activity of decavanadate anion.