RESUMEN
Cancer is a long-known incurable disease, and the medical use of cisplatin has been a significant discovery. However, the side-effects of cisplatin necessitate the development of new and improved drug. Therefore, in this study, we focused on the photoactivatable Pt(IV) compounds Pt[(X1)(X2)(Y1)(Y2)(N3)2], which have a completely novel mechanism of action. Pt(IV) can efficiently overcome the side-effects of cisplatin and other drugs. Here, we have demonstrated, summarized and discussed the effects and mechanism of these compounds. Compared to the relevant articles in the literature, we have provided a more detailed introduction and a made comprehensive classification of these compounds. We believe that our results can effectively provide a reference for the development of these drugs.
Asunto(s)
Antineoplásicos/farmacología , Azidas/farmacología , Neoplasias/tratamiento farmacológico , Compuestos Organoplatinos/farmacología , Antineoplásicos/síntesis química , Antineoplásicos/química , Azidas/química , Proliferación Celular/efectos de los fármacos , Desarrollo de Medicamentos , Humanos , Neoplasias/patología , Compuestos Organoplatinos/químicaRESUMEN
This study records the selection of the best combination of geometric optimization and frequency calculation methods of the trans,trans,trans-[Pt(N3)2(OH)2(py)2](FM-190) by using different density functional calculation methods and basis sets. The results show that the CAM-B3LYP/SDD method has the best fit to the experimental data for geometric optimization, while the LSDA/SDD method has better performance in frequency calculation, and the infrared vibration peak is assigned. In addition, the calculated HOMO and LUMO show the energy gap and the internal charge transfer of this complex. The hyperconjugation of the pyridine ring have been explained by NBO analysis.
Asunto(s)
Espectrometría Raman , Vibración , Modelos Moleculares , Conformación Molecular , Estructura Molecular , Teoría Cuántica , Espectroscopía Infrarroja por Transformada de Fourier , Electricidad Estática , TermodinámicaRESUMEN
The geometric structure of azido Pt(IV) compounds containing picoline was calculated by using density functional theory(DFT) at the LSDA/SDD level. The ESP distribution shows the possible reaction sites of the compounds. In addition, the frequency calculation results assigned the infrared spectra of these compounds, and specified important stretching and bending vibrations. The HOMO-LUMO energy gaps of these compounds are also calculated to explain the charge transfer of the molecules. The distribution of Mulliken charges and natural atomic charges of these atoms is also calculated. Natural bond orbital(NBO) analysis explains the intramolecular interactions and their electron density.