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

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

Catalytic decolorization of Acid blue 29 dye by H2O2 and a heterogeneous catalyst

The montmorillonite K10-Cu(II)ethylenediamine (MMTK10-Cu(en)2) catalyst has been prepared by intercalation of copper-ethylenediamine [Cu(en)2]2+ complex onto the montmorillonite K10. The intercalation process is confirmed by scanning electron microscopy (SEM), fourier transforms infrared spectroscopy (FTIR), X-ray diffraction (XRD), and thermogravimetric analysis (TGA) measurements. The decolorization of the Acid blue29 was conducted using MMTK10-Cu(en)2 in the presence of hydrogen peroxide. The effect of reactants concentrations and the temperature on the decolorization efficiency was studied. It was found that the efficiency of decolorization process increases with increasing the concentration of H2O2 and the dye and the temperature. The results indicated that complete removal of AB29 was achieved in 15 min when the concentrations of H2O2 and AB29 were 0.4 and 5 × 10−5 M respectively and 0.1 g of the catalyst at 30 °C. The activation parameters of the decolorization process were determined. Two possible mechanisms were proposed

Synthesis, spectroscopic, thermal and molecular modeling studies of Zn2+, Cd2+ and UO22+ complexes of Schiff bases containing triazole moiety. Antimicrobial, anticancer, antioxidant and DNA binding studies

A novel series of Zn2+, Cd2+ and UO22+ complexes of ligands namely 1-[(5-mercapto-1H-1,2,4-triazole-3-ylimino) methyl]naphthalene-2-ol (HL1) and [(1H-1,2,4-triazole-3-ylimino) methyl] naphthalene-2-ol (HL2) have been prepared and characterized by different analytical and spectral techniques. The stoichiometry, stereochemistry, conductivity measurements and mode of bonding of the complexes have been elucidated. Accurate comparison of the IR spectra of the ligands with their metal chelates proved the involvement of nitrogen atoms of the azomethine group and/or triazole ring in chelation in addition to the deprotonated hydroxyl oxygen. The UV-Vis and molar conductance data supported the octahedral geometry for the metal complexes. TGA technique has been used to study the thermal decomposition way of the metal complexes and the thermo kinetic parameters were estimated. Valuable information is obtained from calculations of molecular parameters using the molecular modeling techniques. The interaction between the metal complexes and CT-DNA has been studied from which the binding constants (kb) were calculated. The Schiff bases and their metal chelates have shown potent antimicrobial, antioxidant and antitumor activities. The antitumor activities of the compounds have been tested in vitro against HEPG2 cell line and in silico by the molecular docking analysis with the VEGFR-2 receptor responsible for angiogenesis

Ni(II)-selective PVC membrane sensor based on 1,2,4-triazole bis Schiff base ionophore: Synthesis, characterization and application for potentiometric titration of Ni2+ ions against EDTA

This study involves the preparation and investigation of a novel and highly selective poly(vinyl chloride)-based membrane of 2-((5-(2-hydroxy-3-methoxybenzylideneamino)-2H-1,2,4-triazol-3-ylimino)methyl)-6-methoxyphenol Schiff base ligand (HMBT), which is a neutral ionophore with sodium tetraphenyl borate (STB) in the form of an excluder and o-nitrophenyloctyl ether (o-NPOE) in the form of solvent mediators (plasticizing) as a Ni(II)-selective electrode. The observation of optimal performance was done wherein the membrane was shown to have the HMBT–PVC–NPOE-STB composition of 4:32:63:1.It worked effectively across a broad range of concentration (1.0 × 10−8 to 1.0 × 10−2 mol L−1). Meanwhile, the Nernstian slope was recorded as 29.3 mV per decade of activity between pH 3.0 and 8.0. The response time of this electrode was fast at 11 s which was used for a span of 100 days with sound reproducibility. According to the selectivity coefficients for trivalent, divalent, and monovalent cations, excellent selectivity was indicated for Ni(II) ions across a large number of citations, whereas no interference was caused by anions like PO43−, SO42− and Cl−. The proposed method in this study was applied successfully to determine Ni(II) content in different samples of water, obtaining suitable recoveries. Additionally, the probed sensor is utilized as indicator electrode when considering Ni2+ ion potentiometric titration against EDTA. In addition, the chelate’s geometry and structure of the complex formed between Ni2+ ions and HMBT, abbreviated as HMBT-Ni2, was evaluated by separating the solid product. Complex structure was confirmed based on alternative analytical and spectral methods to be structured in the bimetallic form with the formula [Ni2(HMBT)(H2O)2 Cl2]. The diamagnetic nature of the complex, which was concluded from the room temperature magnetic moment measurement combined with the UV–Vis measurement, suggested the square planar geometry around the Ni centers

Copper based azo dye catalysts for phenoxazinone synthase mimicking efficiency: Structure characterization and bioactivity evaluation

The ligands, 4-(2-Hydroxy-naphthalen-1-ylazo)-N-thiazol-2-yl-benzenesulfonamide (H2TNBS) and N-(3,4-Dimethyl-isoxazol-5-yl)-4-(2-hydroxy-naphthalen-1-ylazo)-benzenesulfonamide (H2INBS), synthesized in the current investigation have been characterized and used for synthesizing divalent copper complexes by their reaction with a number of Cu(II) salts. Spectral and analytical methods have been applied for structures’ investigation. Morphology of the synthesized compounds have been investigated using TEM technique which joint with the results of X-ray powder diffraction spectroscopy confirmed the precipitation of both ligands and their complexes in the nanometric scale. Formation of the synthesized complexes in 1:1 or 2:1 (M:L) ratio was asserted by analytical results. Ultraviolet–visible spectra and magnetic moment were used to demonstrate the geometry around the Cu centers to be 4 coordinated square planar. The compounds under interest have been screened against selected microorganisms including Gram-positive and Gram-negative bacteria, unicellular and multicellular fungus showing, in most compounds, enhancement of activity upon chelation. The cell lines A-549 (human lung cancer cell line) and Panc-1 (human pancreatic cancer cell line) have been chosen to check the antitumor efficiency of the synthesized compounds; Vinblastine was used as standard. Finally, the Cu(II) chelates were investigated toward mimicking the protein phenoxazinone synthase using o- aminophenol (OAP) as substrate and DMF is the solvent. The results presented extremely high activity for the chloro complex 4 and nitro complex 6 with TOF numbers from 390.48 and 467.01 h−1, respectively. The least activity afforded by the acetato complexes 2 and 5

Metal Chelates of Sulfafurazole Azo Dye Derivative: Synthesis, Structure Affirmation, Antimicrobial, Antitumor, DNA Binding, and Molecular Docking Simulation

A series of divalent and one trivalent metal chelates of the azo ligand resulting from coupling of sulfafurazole diazonium chloride with resorcinol have been designed and synthesized. Structure investigation of the isolated chelates have been achieved by applying spectroscopic and analytical tools which collaborated to assure the formation of the metal chelates in the molar ratios of 1L: 1M for Ni(II), Co(II), and Fe(III) chelates, where Cu(II) and Zn(II) complexes formed in the ratio 2L : 1M. The geometrical arrangement around the metal canters was concluded from UV-Vis spectra to be octahedral for all metal chelates. The attachment of the ligand to the metal ions took place through the azo group nitrogen and o-hydroxyl oxygen through proton displacement leading to the ligand being in monobasic bidentate binding mode. Antimicrobial and antitumor activities of the interested compounds have been evaluated against alternative microorganisms and cancer cells, respectively, in a trial to investigate their extent of activity in addition to docking studies. The mode of interaction of the compounds with SS-DNA has been examined by UV-Vis spectra and viscosity studies