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Promising bio-active complexes of platinum(II) and palladium(II) derived from heterocyclic thiourea: Synthesis, characterization, DFT, molecular docking, and anti-cancer studies 1 1 Introduction 1 2 Experimental 2 2.1 Materials and instrumentation 2 2.2 Synthesis of the ligands 2 2.2.1 1-(5-choropyridin-2-yl)-3-Phenylthiourea (HCPPT) 2 2.2.2 1-(3-methylpyridin-2-yl)-3-Phenylthiourea (HMPPT) 2 2.3 Synthesis of [Pt(CPPT)2] (1) 2 2.4 Cell viability assay (MTT assay) 3 3 Results and discussion 3 3.1 Synthesis and characterization 3 3.2 Mass spectrum of 1-(5-choropyridin-2-yl)-3-Phenylthiourea (HCPPT) 4 3.3 Infrared spectra 4 3.4 1H and 13C-{1H} NMR spectra 4 3.5 Anti-proliferative studies 5 3.6 Theoretical part 6 3.6.1 Calculations models 6 3.6.2 Activity and molecular orbitals 6 3.7 The active site of molecules 7 3.8 Fukui function 7 3.9 Docking results 7 4 Conclusion 9 Declaration of Competing Interest 9 CRediT authorship contribution statement 9 Acknowledgment 9 Supplementary materials 9 References 9

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nonfiction