Tris(2-Pyridylmethylamine)V(O)2 Complexes as Counter Ions of Diprotonated Decavanadate Anion: Potential Antineoplastic Activity Corona Motolinia, Nidia D. García García, Amalia Choquesillo Lazarte, Duane Rodríguez Diéguez, Antonio Decavanadate Vanadium (V) dioxido compounds TPMA DFT calculations Molecular docking Antineoplastic activity Projects funded this research: 100517029-VIEP2021 and 100233622-VIEP2021, and the PRODEP Academic Group BUAP-CA-263 (SEP, Mexico). Financial support was also provided by Junta de Andalusia (Spain), Project number FQM-394. NC, BM-V, and LN wish to thank CONACyT (Mexico) Ph.D. fellowship support numbers 390894, 593307, and 697889. The synthesis and theoretical-experimental characterization of a novel diprotanated decavanadate is presented here due to our search for novel anticancer metallodrugs. Tris(2-pyridylmethyl)amine (TPMA), which is also known to have anticancer activity in osteosarcoma cell lines, was introduced as a possible cationic species that could act as a counterpart for the decavanadate anion. However, the isolated compound contains the previously reported vanadium (V) dioxido-tpma moieties, and the decavanadate anion appears to be diprotonated. The structural characterization of the compound was performed by infrared spectroscopy and single-crystal X-ray diffraction. In addition, DFT calculations were used to analyze the reactive sites involved in the donoracceptor interactions from the molecular electrostatic potential maps. The level of theory mPW1PW91/6–31G(d)-LANL2DZ and ECP = LANL2DZ for the V atom was used. These insights about the compounds’ main interactions were supported by analyzing the noncovalent interactions utilizing the AIM and Hirshfeld surfaces approach. Molecular docking studies with small RNA fragments were used to assess the hypothesis that decavanadate’s anticancer activity could be attributed to its interaction with lncRNA molecules. Thus, a combination of three potentially beneficial components could be evaluated in various cancer cell lines. 2022-03-28T07:05:15Z 2022-03-28T07:05:15Z 2022-02-16 info:eu-repo/semantics/article Corona-Motolinia ND... [et al.] (2022) Tris(2- Pyridylmethylamine)V(O)2 Complexes as Counter Ions of Diprotonated Decavanadate Anion: Potential Antineoplastic Activity. Front. Chem. 10:830511. doi: [10.3389/fchem.2022.830511] http://hdl.handle.net/10481/73803 10.3389/fchem.2022.830511 eng http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess Atribución 3.0 España Frontiers