Anticancer Behavior of Pyrrolidine-Based Palladium(II) Complexes and Biophysical Approach on Their DNA, BSA Binding Activity, Molecular Docking, and DFT Study.

A series of pyrrolidine-based Pd(II) complexes, [Pd(AEP)Cl] (C-1), [Pd(AEP)(OH)](C-2), [Pd(AEP)(L-cys)] (C-3), [Pd(AEP)(N-ac-L-cys)] (C-4), [Pd(AEP)(GSH)] (C-5), and [Pd(AEP)(DL-meth)] (C-6) (where, AEP = 1-(2-aminoethyl)pyrrolidine, L-cys = l-cysteine, N-ac-L-cys = -acetyl-l-cysteine, GSH = glutathione, and DL-meth = dl-methionine), as anticancer drug candidates have been synthesized and characterized. The DNA binding property of the complexes was executed by gel electrophoresis and spectrophotometric and viscometric methods, and their interaction with BSA was also investigated by various spectroscopic methodologies. The binding activity of the Pd(II) complexes with DNA and BSA were assessed to evaluate their binding mode and binding constants.

Bioactivity, molecular docking and anticancer behavior of pyrrolidine based Pt(II) complexes: Their kinetics, DNA and BSA binding study by spectroscopic methods.

The complex [Pt(AEP)Cl]; C-1 (where, AEP = 1-(2-Aminoethyl) pyrrolidine) and its hydrolyzed diaqua form cis-[Pt(AEP)(HO)]; C-2 were synthesized for their bioactivity and in vitro kinetic study with bioactive thiol group (-SH) containing ligands (like; L- cysteine and N-ac-L- cysteine) for their biological importance for 'drug reservoir' activity. The Thermal Gravimetric Analysis (TGA) was executed to confirm about the weight loss due to coordinated water molecules at high temperature range. At pH 4.

Theoretical investigation on hydrolysis mechanism of cis-platin analogous Pt(II)/Pd(II) complex by DFT calculation and molecular docking approach for their interaction with DNA & HSA.

The properties to be an active drug candidate of the complex Pt(TEEDA)Cl, C1; Pd(TEEDA)Cl, C2 and their hydrolysed product [Pt(TEEDA)(OH)], C1' and [Pd(TEEDA)(OH)], C2' were predicted by Lipinski's rule of 5 and PASS (prediction of activity spectra for substances) web tool. Their structural profile, HOMO-LUMO energy and electronic potential surface ware analysed by DFT calculation. Their TD-DFT spectra were compared with experimental UV-Vis spectra.

Cytotoxic effects of Pd(II) complexes on cancer and normal cells: Their DNA & BSA adduct formation and theoretical approaches.

Herein, we report the synthesis and characterisation of a series of Pd(II) complexes: Pd(TEEDA)Cl, C-1; [Pd(TEEDA)(OH)](NO), C-2; [Pd(TEEDA)(l-cys)](NO), C-3; [Pd(TEEDA)(NALC)], C-4; [Pd(TEEDA)(Meth)](NO), C-5; and [Pd(TEEDA)(GSH)], C-6 (where TEEDA = N,N,N'-Triethylenediamine, l-cys = l-cysteine, NALC = N-acetyl-l-cysteine, Meth = dl-methionine and GSH = glutathione). UV-Vis spectroscopic characterisation was supported by TD-DFT theoretical simulation using Gaussian09 software. Different reactivity parameters were calculated from the energy difference between HOMO and LUMO of the complexes by DFT.

Anticancer activity and cell death mechanism of Pt(II) complexes: Their in vitro bio-transformation to Pt(II)-DNA adduct formation and BSA binding study by spectroscopic method.

Pt(II) complex cis-[Pt(PEA)(OH)] X, C-2 (where, PEA = 2-Pyridylethylamine and X  = ClO or NO) was synthesized by hydrolysis of cis-[Pt(PEA)Cl] C-1. Glutathione (GSH) and DL-penicilamine (DL-pen) substituted complexes cis-[Pt(PEA)(GSH)],C-3 and cis-[Pt(PEA)DL-pen)]X C-4 were synthesized and characterized by spectroscopic methods. Kinetic studies were traced on complex C-2 with the thiols, GSH and DL-pen.