Understanding the preferential binding interaction of aqua-cisplatins with nucleobase guanine over adenine: a density functional reactivity theory based approach

Theoretical study on the mechanism of reaction of novel iminoether-containing Pt(II) anticancer drugs with biological targets

“…Sarmah et al used density functional reactivity theory (DFRT) to investigate the binding interaction of hydrolyzed cisplatin with the nucleobases guanine and adenine [24]. Zimmermann et al explored cisplatin interactions with sulfur-containing amino acids in two different polarizable continuum PCM models-COSMO and UAKS/DPCM methods [25].…”

“…Over the past few years, many theoretical studies in this area have been applied on the action mechanism of cisplatin and its analogues [16][17][18][19][20][21][22][23][24][25][26]. Sarmah et al used density functional reactivity theory (DFRT) to investigate the binding interaction of hydrolyzed cisplatin with the nucleobases guanine and adenine [24].…”

“…Although considerable research efforts whether in experiments or in theoretical studies have been implemented in understanding the action mechanism of platinum-based anticarcinogens with target molecules, many specific details of the action mechanism leading to the apoptosis of tumor cells remain elusive [16][17][18][19][20][21][22][23][24][25][26].…”

Solvent effect on stabilization energy: An approach based on density functional reactivity theory

“…Although, this scheme is also confined to the charge transfer only, the advantage of this scheme is that overall expression of stabilization energy was divided into two energy components: kinetic component (representing energy‐raising part) and thermodynamic component (representing energy‐lowering part). Using this scheme, Roy and co‐workers explained kinetics, thermodynamics and finally overall stabilization of various interacting systems. However, in all these earlier studies, the components of stabilization energy are evaluated in the gas phase only, because the expressions of CDASE scheme do not have explicit consideration of dielectric properties of the solvent (i.e., the medium) in which the reaction is taking place.…”

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

“…Other analogs of cisplatin/transplatin include fatty amine, planar heterocycle, or iminoether ligands . Numerous theoretical studies have evaluated the mechanism of action of cisplatin and its analogs …”