Evaluation of Antiproliferative Palladium(II) Complexes of Synthetic Bisdemethoxycurcumin towards In Vitro Cytotoxicity and Molecular Docking on DNA Sequence

We present the synthesis and biological tests of novel palladium(II) complexes containing bisdemethoxycurcumin 1 and 2

Natalia Miklášová; Peter Herich; Juan Carlos Dávila-Becerril; Joaquín Barroso-Flores; Eva Fischer-Fodor; Jindra Valentová; Janka Leskovská; Jozef Kožíšek; Peter Takáč; Ján Mojžiš

2021

Scholarcy highlights

  • Cancer is still one of the main causes of death in the world, for which one of the most common treatment for oncological diseases is based on combined therapies which use platinum metallodrugs such as cisplatin, oxaliplatin, carboplatin, nedaplatin, and lobaplatin
  • The use of metallic complexes is not limited to therapy, but includes the role of imaging agents or even as dual therapeutic–imaging agents, as proven by some vanadium and rhenium complexes
  • Metal-based complexes with more enhanced anti-cancer activity than conventional platinum drugs include metals such as ruthenium and gold(III), which have even been effective on cisplatin-resistant cell lines, as well as silver(I) complexes, which have proven increased cytotoxicity and selectivity as compared to cisplatin
  • Geometry optimizations were performed starting from the crystallographic coordinates of compounds 1 and 2 at the ωB97XD/LANL2DZ level of theory with the use of the SMD continuous solvation model
  • The computational analysis showed that compounds 1 and 2 have affinity to bind the ASP243 residue of NF-κB transcription factor, an amino acid located in the protein–protein interaction area
  • Complex 2 has a better selectivity towards certain amino acids of Human Serum Albumin as well, which confirms once again that despite the weaker antiproliferative activity, compound 2 it is target-specific towards the DNA, has, and NF-κB
  • Compound 2 exhibits a systematically higher affinity for NF-κB than compound 1, where −∆Gb ranges from 5.33 to

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