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A new pyrimidine derivative Schiff base ligand (HL) [HL = 2-(4,6-dimethylpyrimidin-2-ylimino)methyl)-4-nitrophenol] and its metal(II) complexes [CuL 2 ] (1), [CoL 2 ] (2), [NiL 2 ] (3) and [ZnL 2 ] (4) have been synthesized and characterized by several spectral techniques. The square planar geometry of the complexes 1-4 confirmed by UV-Visible, ESR and EI-mass spectral techniques. DNA binding study of the complexes 1-4 with Calf Thymus (CT) DNA using absorption spectral titration at different pH (4.0, 7.0 & 10.0) have been scrutinized that the complexes 1-4 bound by groove binding mode with significant binding constant values (K b  = 5.61 × 10 5  M -1 (1), 2.60 × 10 5  M -1 (2), 2.48 × 10 5  M -1 (3) and 6.98 × 10 4  M -1 (4) at pH = 10.0. Binding nature of the complexes 1-4 with CT DNA has further confirmed by emission, viscometry and cyclic voltammetry which also recommended that complexes 1-4 bound with CT DNA. The complexes 1-4 possessed effective scavenging effect during the DPPH and SOD radical scavenging method. The antibacterial activity of the complexes 1-4 was vetted against several bacterial strains and the results shows that the ligand (HL) and complexes 1-4 are more active in Bascillus subtilis. The anticancer activity of the complexes 1-4 was evaluated against Human Breast Cancer Cells (MCF-7), Human Cervical Cancer Cells (HeLa), Human Laryngeal Epithelial Carcinoma (HEp2) and Normal Human Dermal Fibroblast (NHDF) by MTT assay, which revealed that complexes 1 & 2 have modest activity against the cancer cell lines than ligand (HL) and complexes 3 & 4.

New gold(III) complex, [AuL 2 ]Cl 3 was synthesized from (2-(4-morpholinobenzylidene)-1-(4-(trifluoromethyl)pyrimidin-2-yl)hydrazine) and characterized by analytical and miscellaneous spectral methods. These results show that Au(III) complex has square planar geometry. Density functional theory (DFT) calculations have been done to understand the electronic structure of the Au(III) complexand free ligand while time dependent density functional theory (TDDFT) calculations have been employed to compute absorption spectra of ligand and Au(III) complex. Antimicrobial results suggest that ligand and complex have been inhibited the E. coli bacteria (13 mm) and C. albicans fungi (16 mm) than other microbes. Antioxidant results exhibit the ligand and complex has enhanced scavenging activities against several free radicals. In vitro anticancer activities of cisplatin, ligand and complex have been explored by MTT assay against various human cancer cell lines (breast-MCF-7, liver-HepG2, cervical-HeLa, lung-A549) and one normal cell line (NHDF- normal human dermal fibroblasts). The results show that complex has low IC 50 values against cancer cell lines (20.6 ± 0.98 μg/mL, MCF-7; 22.68 ± 1.13 μg/mL, HepG2; 32.00 ± 1.60 μg/mL, HeLa; 33.19 ± 1.66 μg/mL, A549) than ligand. Moreover, complex has ten times least toxic activity (109.65 ± 5.48 μg/mL) on NHDF cell line as compared to cisplatin (10.28 ± 0.51 μg/mL). Based on the least toxic activity of complex has been further discovered by in vivo anticancer study using Ehrlich Ascites Carcinoma (EAC) tumor bearing Swiss albino mice. DNA interactions of ligand and complex have been studied by electronic absorption, fluorescence, viscometric and cyclic voltammetic methods. The results suggest that ligand and complex binds with CT-DNA through an intercalative interaction. Further confirm the nature of interaction between ligand and Au(III) complex towards DNA and BSA protein, molecular docking analysis has been carried out. These results reveal that Au(III) complex shows greater binding ability towards DNA and BSA than the ligand. Unlabelled Image • Anticancer active of Au(III) complex was synthesized from pyrimidine derivative ligand. • Au(III) complex has better catalytic activity. • Au(III) complex has better radical scavenging ability on diverse free radicals. • Au(III) complex has ten times least toxic activity on normal cell line in contrast to cisplatin. • In vivo anticancer activities of Au(III) complex on EAC tumor bearing mice were studied. [ABSTRACT FROM AUTHOR]

In this research article, the synthesis, structural characterization, and biological, DNA binding and anticancer properties of pyrimidine incorporated Schiff base ligand L and its [CuL2](ClO4)2 (1) and [ZnL2](ClO4)2 (2) complexes are reported. The isolated complexes 1 and 2 have significant antibacterial and antifungal properties, greater than those of ligand L. The interaction between protein and L were analyzed by an in silico method. The intercalative binding of the prepared compounds was proved from electronic absorption, fluorometric, cyclic voltammetric and viscometric methods. The calculated binding parameters such as, Kb (2.65×103, L; 7.74×103, 1 and 2.99×103, 2); Ksv (3.30×103, L; 4.31×103, 1 and 3.89×103, 2), and Kapp (2.15×105, L; 3.30×105, 1 and 2.82×105, 2) indicted that complex 1 has better interaction ability than L and complex 2. The in vitro anticancer properties of L, and complexes 1 and 2 against human cancer (MCF-7, HeLa and HEp-2) and normal (NHDF) cell lines were determined by the MTT assay method. The obtained results designated that complexes 1 and 2 exhibited substantial anticancer activity against the cancer cell lines, better than that of L. [ABSTRACT FROM AUTHOR]

New metal(II) complexes (CuL 2 and ZnL 2) with pyrimidine appended Schiff base ligand (HL) were synthesized and characterized by diverse spectroscopic methods, reveals the proposed structure of metal(II) complexes possess square planar geometry. DNA interaction ability of isolated compounds was studied by UV–Visible, fluorescence, viscometric and electrochemical methods and the results showed that isolated compounds intercalated with calf thymus DNA (CT-DNA). In addition, anticancer activities of HL, CuL 2, and ZnL 2 have been evaluated by MTT assay, signifying moderate cytotoxic activity on selected cancer cell lines and less toxicity on NHDF normal cell line due to the specific targeting of pyrimidine analogues. Moreover, antioxidant activities of isolated compounds towards diverse free radicals have been studied by spectrophotometric methods. These results showed that CuL 2 has better antioxidant ability than HL and ZnL 2. Finally, antimicrobial activities of isolated compounds against selected antimicrobial pathogens exposed that CuL 2 has better antimicrobial activity on E. coli and C. albicans than other antimicrobial pathogens. The DFT calculations have been done to get the optimized geometry of the ligand and the metal complexes. In order to get a broad understanding of the interactions of these synthesized metal complexes, a detailed molecular docking analysis is taken up. [Display omitted] • Pyrimidine appended Cu(II) and Zn(II) complexes were synthesized and characterized. • Prepared complexes were intercalated with CT-DNA double helix. • Prepared compounds possess better antimicrobial activities. • Prepared compounds have good antioxidant activities. • Prepared compounds were moderate anticancer activities against cancer cell lines. [ABSTRACT FROM AUTHOR]

A novel series of metal(II) complexes (1–5) [MII(L) 2 ]{Where M = Cu (1), Co (2), Mn (3), Ni (4) and Zn (5)} constructed from 2-(4-morpholinobenzylideneamino)phenol Schiff base ligand (HL) in a 1:2 M ratio and the spectral and analytical results put forward square planar geometry. Spectro-electrochemical, hydrodynamic, gel electrophoresis, and DNA binding/cleavage results for all the compounds demonstrate that complex (1) had excellent DNA binding/cleavage properties compared to other compounds. The observation also suggests that test compounds could intercalate with DNA, and the biothermodynamic property more strongly supports the stabilizing of the double helix DNA with the complexes. BSA binding constant results show that complex (1) exposes the best binding property via a static mode, which is further confirmed by FRET calculations. The DFT calculations and docking results for all compounds towards DNA, BSA and SARS-CoV-19 main protease (3CLPro), reveal the binding energies were in the range of −7.8 to −9.4, −6.6 to −10.2 and − 6.1 – −8.2 kcal/mol for all test compounds respectively. In this case, complexes showed favorable binding energies compared to free ligand, which stimulates further studies aimed at validating the predicted activity as well as contributing to tackling the current and future viral pandemics. The in-vitro antioxidant, antimicrobial, and anticancer results for all compounds revealed that copper complex (1) has better activity compared to others. This might result in an effective anticancer drug for future research, which is especially promising since the observed experimental results for all cases were in close agreement with the theoretical calculations. Among the synergistic experimental and computational investigations of the biomolecular interaction of morpholine scaffold transition metal(II) complexes towards DNA/BSA & SARS-CoV-19, the copper complex revealed excellent biological efficacy via intercalation, which may contribute to a novel class of anticancer agents in the future. [Display omitted] • Transition metal(II) complexes were constructed from morpholine scaffold ligand. • Spectroscopic & analytical results proposed that the complexes have a square planar geometry. • The metal complexes exhibit more potent antimicrobial, antioxidant, and anticancer activity than that of the free ligand. The copper complex acted as a good DNA intercalator. • The DFT & molecular docking results agreed well with the experimental results. • The copper complex has exposed the best anticancer efficacy compared to others, which may lead to promising anticancer agents. [ABSTRACT FROM AUTHOR]