2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity García García, Amalia Rodríguez Diéguez, Antonio Decavanadate 2-aminopyrimidinium Experimental and theoretical characterization DFT Docking RNA/DNA 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. 2021-09-30T08:14:38Z 2021-09-30T08:14:38Z 2021 info:eu-repo/semantics/article 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 http://hdl.handle.net/10481/70549 10.3390/inorganics9090067 eng http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess Atribución 3.0 España MDPI