Pd(II) and Pt(II) chalcone complexes. Synthesis, spectral characterization, molecular modeling, biomolecular docking, antimicrobial and antitumor activities

The ligand in interaction with receptor of Escherichia coli (3t88). (A) Interaction between the ligand and 3t88 protein in ribbon and atom structure. (B) Hydrophobicity surface of the protein docked with the ligand is shown with colors ranging from dodger blue for the most hydrophilic to white at 0.0 to orange red for the most hydrophobic. (C) The ribbon style of the docked protein is shown with coil, helix and strand. [Display omitted] •Pd(II) and Pt(II) complexes.•Spectral and thermal studies.•Molecular modeling, antimicrobial, antitumor.•Molecular docking. Pd (II) and Pt(II) complexes of (E)-3-(4-(dimethylamino)phenyl)-1-(pyridin-2-yl) prop-2-en-1-one (L) and its Pd (II) and Pt(II) formulated as [Pt(L1)2] Cl2. 2H2O, [Pd (L1)2] Cl2 0.5H2O, [Pd (L1)2] (AcO)2 CH3OH have been synthesized. Elemental analyses, molar conductance, thermal technique, molecular modeling, IR and electronic spectral measurements were used to verify the structures of the complexes. The titled ligand behaves as a neutral bidentate ligand coordination via pyridine nitrogen and carbonyl oxygen atoms. These complexes have square planar geometry. The kinetic and thermodynamic parameters of the decomposition steps were evaluated. The in-vitro antimicrobial and antitumor activities of the investigated compounds were screened against different microorganisms and the human hepato-cellular carcinoma cells, HEPG2, respectively. The data showed that the metal complexes have more antimicrobial and antitumor activities than the ligand itself. Molecular docking studies were performed by Docking Server and SwissDock using X-ray crystallographic structures of the proteins (3t88, 4m01, 4ynt, 1zap & 121P) from Protein Data Bank (PDB). The ligand and possibly its complexes showed favorable binding with the receptors of the microorganisms (3t88, 4m01, 4ynt, 1zap) and H-ras oncoprotein. Hence, our results present the synthesized complexes as potential antimicrobial and anticancer drug candidates.