The ideal drug discovery process of new platinum based drugs should take into account
three basic fundaments: on one side the mechanisms of action and the corresponding target …

Platinum (II) compounds, such as cis-[Pt (NH 3) 2 Cl 2](cisplatin) are well known for their use
as anticancer drugs. The antitumor activity of platinum drugs is attributed to their ability to …

The bifunctional binding of the anticancer drug cisplatin to two adjacent nucleobases in DNA
is modeled using density functional theory. Previous experimental studies revealed that …

Interactions of hydrated cisplatin complexes with sulphur-containing amino acids cysteine
and methionine were explored. The square-planar cis-[Pt (NH3) 2 (H2O) X]+ complexes …

The first and second substitution reactions between activated (hydrolyzed) cisplatin, Pt
(NH3) 2 (H2O) 22+, and purine bases guanine and adenine are explored using the B3LYP …

The mechanism of substitution water exchange reactions in square planar trans‐Pt [(NH3)
2T (H2O)] n+ complexes is studied (T H2O, NH3, OH−, F−, Cl−, Br−, H2S, CH3S−, SCN …

The development of anticancer drugs started over four decades ago, with the serendipitous
discovery of the antitumor activity of cisplatin and its successful use in the treatment of …

QM/MM calculations were employed to investigate the role of hydrogen bonding and π
stacking in several single‐and double‐stranded cisplatin–DNA structures. Computed …

We have realized a fully quantum mechanical treatment of large scale systems containing
heavy metal atom, by introducing the model core potential (MCP) technique into the …

We investigate possible mutations in the genetic code induced by cisplatin with an approach
combining molecular dynamics (MD) and hybrid quantum mechanics/molecular mechanics …