Palladium(II)-quinoxaline based complexes: DNA/BSA binding, DFT, docking and anticancer activity

Synthesis of a Family of Pd(II) Complexes Using Pyridyl-Ketone Ligands: Crystal Structure, Thermal, Physicochemical, XRD/HSA, Docking, and Heck Reaction Application

“…In-silico docking is the best theoretical bioinformatic technique used here to discover and differentiate the DNA-binding tendency and nature of interactions between complex-1 and complex-3 (before and after EtOH nucleophilic addition), as seen in Figure . The favorable binding sites are controlled by the molecular volume as well as surface functional groups − ; since complex-1 is smaller in volume, it impeded effectively in a middle minor groove position (Figure a), while complex-3 is a terminal side of 1BNA as seen in Figure b. The binding of complex-3 to the active sites of DNA is strengthened mainly by two short H-bonds as DNA:A:DA5:H3:O with 2.012 Å distance and DNA:A:DG4:O with 1.944 Å distance (Figure d); meanwhile, complex-1 reflected only one H-bond of type DNA:B:DA18:H3:OC with 1.704 Å short distance (Figure c), it is noticed that EtOH nucleophilic addition polarized complex-3 with – OH and OR functional groups which played the main role in forming H-bond interactions with the DNA.…”

Modulating the aggregation of human prion protein PrP106–126 by an indole-based cyclometallated palladium complex

“…Palladium complexes have been the subject of much research as potential anticancer drugs because of their ability to bind to DNA. 68–70 Such complexes interact with polypeptide fragments, proteins, and enzymes. Considering these studies, we have calculated the DNA binding of the complex through UV-visible spectroscopy ( K b = 8.9 × 10 5 M −1 ) and fluorescence spectroscopy ( K SV = 3.9 × 10 4 M −1 ) (ESI Fig.…”