Heteroleptic Copper (I) halides with triphenylphosphine and acetylthiourea: Synthesis, Characterization and Biological Studies (Experimental and Molecular Docking)
Nine new copper complexes with general formula [CuX(TPP)n(ATU)3-n] (where X= Cl, Br, and I, ATU = acetylthiourea, TPP = triphenylphosphine and n varies as 0, 1 and 2) were synthesized in a simple fashion, by changing the ratio of the ligands. The synthesized complexes were characterized by techniques, such as: FT-IR, NMR, CHNS elemental analysis and single crystal X-Ray technique. The XRD technique shows the monodentate behavior of the TPP and ATU. The synthesized compounds were utilized in different biological assays: anti-bacterial, anti-fungal, anti-lieshmanial, anti-oxidant and cytotoxic against brine shrimps. In parallel, molecular docking were carried out to decipher the binding conformation and chemical interactions of the compounds in the active binding pocket of biological drug targets from bacterial pathogens, lieshmanial parasite and a cancer target. All these analysis revealed compounds [CuCl(TPP)(ATU)2] and [CuI(TPP)(ATU)2] as the most effective molecules of the series. Molecular docking indicate that hydrogen bonding and hydrophobic pi-interactions amounted appropriately with 1/2 ligands ratio of TPP/ATU in these complexes.