A Computational Approach to the Effects of Solvent on the Structural,Electronic, Spectroscopic (195Pt NMR and IR), and Thermochemical Properties of a Third‐Generation Anticancer Drug: Trans‐Platinum(II) Complex of 3‐Aminoflavone

This study evaluated the structural, electronic and thermochemical properties of an anticancer active molecule, i.e. trans‐bis‐(3‐aminoflavone)dichloridoplatinum(II) (trans‐Pt(3‐af)₂Cl₂; TCAP) in the gas and solution phases. The polarizable continuum model (PCM) model was used to perform the required calculations in five solvents with different polarities. Moreover, the dependencies of energetic aspects, structural, thermodynamic parameters and frontier orbital energies of the complex were also examined. Dependencies of the frequency shifts of u(CO), u(NH) and ¹⁹⁵Pt Chemical shifts on the solvent dielectric were investigated by Kirkwood–Bauer–Magat equation (KBM). The energies of platinum d‐orbitals and formal electron configurations of Pt atom were calculated by natural bond analysis (NBO).     

肌动蛋白与顺铂、反铂的相互作用

利用1H-NMR研究了肌动蛋白(actin)与顺铂、反铂的相互作用,测定了肌动蛋白的聚合临界浓度,并研究了顺伯、反铂对它的影响。实验结果显示顺伯和反驳都能导致微丝（F-actin）解聚。在相同浓度下,反铂的作用更加明显。对于肌动蛋白单体(G-actin),顺铂在低浓度下促进其聚合。反铂则只表现出抑制G-actin的聚合。讨论了顺铂、反铂与G-actin可能的结合位点,顺铂可能与Cys-10和Cys-285结合,而反铂不与Cys-10结合。