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Article

2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity

1
Centro de Química del Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, 18 sur y Av. San Claudio, Col. San Manuel, Puebla 72570, CP, Mexico
2
Departamento de Química Inorgánica, Facultad de Ciencias, Universidad de Granada, Av. Fuentenueva S/N, 18071 Granada, Spain
3
Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, 18 sur y Av. San Claudio, Col. San Manuel, Puebla 72570, CP, Mexico
4
Laboratorio de Estudios Cristalográficos, IACT, CSIC-UGR, Av. Las Palmeras nº4, 18100 Granada, Spain
*
Authors to whom correspondence should be addressed.
Academic Editor: Dinorah Gambino
Received: 31 July 2021 / Revised: 19 August 2021 / Accepted: 26 August 2021 / Published: 30 August 2021
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-to-centroid 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. View Full-Text
Keywords: decavanadate; 2-aminopyrimidinium; experimental and theoretical characterization; DFT; docking RNA/DNA decavanadate; 2-aminopyrimidinium; experimental and theoretical characterization; DFT; docking RNA/DNA
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MDPI and ACS Style

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://0-doi-org.brum.beds.ac.uk/10.3390/inorganics9090067

AMA Style

García-García A, Noriega L, Meléndez-Bustamante FJ, Castro ME, Sánchez-Gaytán BL, 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(9):67. https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics9090067

Chicago/Turabian Style

García-García, Amalia, Lisset Noriega, Francisco J. Meléndez-Bustamante, María E. Castro, Brenda L. Sánchez-Gaytán, Duane Choquesillo-Lazarte, Enrique González-Vergara, and Antonio Rodríguez-Diéguez. 2021. "2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity" Inorganics 9, no. 9: 67. https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics9090067

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