Tris(2-Pyridylmethylamine)V(O)2 Complexes as Counter Ions of Diprotonated Decavanadate Anion: Potential Antineoplastic Activity
Metadatos
Afficher la notice complèteAuteur
Corona Motolinia, Nidia D.; García García, Amalia; Choquesillo Lazarte, Duane; Rodríguez Diéguez, AntonioEditorial
Frontiers
Materia
Decavanadate Vanadium (V) dioxido compounds TPMA DFT calculations Molecular docking Antineoplastic activity
Date
2022-02-16Referencia bibliográfica
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]
Patrocinador
European Commission; PRODEP Academic Group (SEP, Mexico) BUAP-CA-263; Junta de Andalusia (Spain) FQM-394; Consejo Nacional de Ciencia y Tecnologia (CONACyT) 390894 593307 697889 SEP PRODEP BUAP-PTC_617Résumé
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.