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Oxovanadium (IV) and diphenyltin (IV) complexes were synthesized on the nanoscale based on the Schiff base (H2L) derived from salicylaldehyde and d‐glucosamine. The complexes were formed with a molar ratio of 1:1 and 1:2 (metal: dligand) relative to oxovanadium (IV) and diphenyltin (IV), respectively. Fourier‐transform infrared spectroscopy, 1H and 13C nuclear magnetic resonance, mass fragmentations, electronic transitions, thermogravimetric analysis, and density functional theory were employed to validate the structure of synthesized compounds. The results demonstrated that the ligand (H2L) was successfully attached to oxovanadium (IV) and diphenyltin (IV) as di‐anionic and mono‐anionic ligands, respectively. The size of the complexes was investigated using the transmission scanning microscope. The work presents a prospective concept for the drug design of the targeted anticancer through the glucose moiety. All compounds revealed remarkable anticancer activities against the colorectal (HCT‐116) cell line, recording IC50 values 4.94, 21.73, and 62.5 μg/ml for VO (II)(L), free H2L, and Sn (ph)2(HL)2, respectively. The IC50 value of VO (II)(L) complex was increased after the quercetin inhibitor. Therefore, the sugar‐conjugated compound can be recognized by the glucose recognition binding site of GLUT and their cell‐killing effect depends highly on the GLUT inhibitor, quercetin. The potential GLUT transportability of the compounds was investigated through a molecular docking study. The anti‐migration activity was investigated for VO (II)(L) complex. The free ligand observed the best antimicrobial results. The antibacterial stimulation was investigated and represented different interaction types with the selected ribosyl transferase enzyme. [ABSTRACT FROM AUTHOR]

The main objective of this study is to synthesize and characterize of a new three complexes of Pd (II), Cu (II), and Cu (I) metal ions with novel ligand ((Z)-2-(phenylamino)-N'-(thiophen-2-ylmethylene)acetohydrazide) H2LB. The structural composition of new compounds was assessed using several analytical techniques including FT-IR, ¹H-NMR, electronic spectra, powder Xray diffraction, and thermal behavior analysis. The Gaussian09 program employed the Density Functional Theory (DFT) approach to optimize the geometry of all synthesized compounds, therefore obtaining the most favorable structures and crucial parameters. An investigation was conducted to examine the impact of γ-irradiation on ligands and complexes. Before and after γ-irradiation, the antimicrobial efficiency was investigated for the activity of ligands and their chelates. The Cu(I) complex demonstrated enhanced antibacterial activity after irradiation, as well as other standard medications such as ampicillin and gentamicin. Similarly, the Cu(I) complex exhibited superior activity against antifungal species relative to the standard drug Nystatin. The docking investigation utilized the target location of the topoisomerase enzyme (2xct) chain A. [ABSTRACT FROM AUTHOR]

A new series of Co(II), Zn(II), Ru(III), and Ag(I) complexes with the ligand (Z)‐N′‐(1‐(thiophen‐2‐yl)ethylidene)‐2‐(p‐tolylamino)acetohydrazide (H2L) has been prepared. FT‐IR, 1H‐NMR, electronic spectra, powder X‐ray, and thermal behavior were applied to elucidate the structural composition of new compounds. The electronic spectra proved that the Co(II), Zn(II), and Ru(III) complexes possess tetrahedral geometry, except the Ag(I) complex is a binuclear complex. The mass spectrum of the Zn(II) and Ag(I) chelates and the molecular ion peak observed at m/z values equivalent to the calculated molecular weight confirmed the proposed structure. Also, the SEM scanning electron microscope technique explored the spherical shape of all chelates, and the nanoscale was confirmed through TEM; the transmission electron microscope tool that provided the 7.0 nm was achieved in the case of Zn(II) chelate. Geometry optimization for all synthesized compounds was estimated by density functional theory (DFT) method using the Gaussian09 program. Biological screening as an antimicrobial and antitumor was studied. The Ru(III) complex revealed the greatest antibacterial efficiency, followed by the Co(II) complex. Co(II) complex revealed a greater affinity against fungi such as Candida albicans and Aspergillus niger. All chelate‐induced antitumor effects against the MCF‐7 cell line, especially Ag(I) complex (IC50 = 62.36 μg/mL), exhibited the greatest efficiency. The activity sequence follows the order doxorubicin (standard drugs) > Ag(I) > Zn(II) > ligand < Ru(III) > Co(III) chelates. The molecular docking was performed and validated to support the biological results. [ABSTRACT FROM AUTHOR]

Nano‐structure Cu(II) complex [Cu(AMAB)2]Cl2 with Schiff base (AMAB) derived from the condensation between 4‐(dimethylamino)benzaldehyde and amoxicillin trihydrate was prepared. (AMAB) Schiff base and its Cu(II) complex were identified and confirmed by different physicochemical techniques. The Schiff base (AMAB) was coordinated to copper ion through carbonyl oxygen and imine nitrogen donor sites. X‐ray powder diffraction shows a cubic crystal system of the Cu(II) complex. The density functional theory was used to optimize the structure geometries of the investigated compounds. The molecular docking of the active amino acids of the investigated proteins' interactions with the tested compounds was evaluated. The bactericidal or bacteriostatic effect of the compounds was screened against some bacterial strains. The activity of Cu‐chelate against Gram‐negative bacteria was mainly more effective than its (AMAB) ligand and vice versa in the case of Gram‐positive bacteria. The biological activity of the prepared compounds with biomolecules calf thymus DNA (CT‐DNA) was determined by electronic absorption spectra and DNA gel electrophoresis technique. All studies revealed that the Cu‐chelate derivative exhibited better binding affinity to both CT‐DNA than the AMAB and amoxicillin itself. The anti‐inflammatory effect of the designed compounds was determined by testing their protein denaturation inhibitory activity spectrophotometrically. All obtained data supported that the designed nano‐Cu(II) complex with Schiff base (AMAB) is a potent bactericide against H. pylori, and exhibits anti‐inflammatory activity. The dual inhibition effects of the designed compound represent a modern therapeutic approach with extended spectrum of action. Therefore, it can act as good drug target in antimicrobial and anti‐inflammtory therapies. Finally, H. pylori resistance to amoxicillin is absent or rare in many countries, thus amoxicillin nanoparticles may be beneficial for countries where amoxicillin resistance is reported. [ABSTRACT FROM AUTHOR]

Ru(H2dtpa) (H2O) and Pd (DME)Cl2 were prepared, and their structures were confirmed by different structural tools. [Ru(H4dtpa) (cysteine)] Cl was separated as a model for the interaction of Ru (III) complex containing DTPA ligand with its corresponding most active amino acid and the geometrical parameters for the ternary complex and their constituent ligands are evaluated. Cytotoxicity was examined for both complexes against different cancer cell lines (HCT116, A549 and Mcf7). They were tested against a normal human lung cell line (W138). In addition, both complexes ensured cytocidal, not cytostatic effect. Several molecular tools were utilized in order to figure out the mechanism of action that two complexes followed to inhibit human colon cancer (HCT116) cell line. Gene expression analysis, cell cycle assay, genomic DNA analysis, and apoptosis were a molecular techniques that proved both Ru(H2dtpa) (H2O) and Pd (DME)Cl2 complexes were promising and effective chemotherapeutic agents against colon carcinoma in this current study. So, authors recommended more in vivo future studies should be done to make sure of complexes bioactivity and safety before they would be used commercially. [ABSTRACT FROM AUTHOR]

The role of starch aerogel (St-AG) and carboxymethyl cellulose (CMC) as biolgical active compounds, when they subjected for complexation with metal ions, is assessed in this work. The complexation is carried out with palladium(II) and copper(II) ions, in solid state. Different tools of analysis are carried out to characterize and elucidate the structures of these complexes, namely: elemental analysis, IR, thermal analysis, magnetic measurement and molar conductance techniques. All synthesized complexes are formed with 1:2 (metal:ligand) stoichiometry except the case of aerogel starch 1:1 (Pd:starch). All isolated complexes show a satisfactory cytotoxic effect results against colon cancer cell lines HCT11. Additionally, these complexes are screened for their antibacterial activities against two types of Gram positive and negative bacteria. Molecular docking investigation confirmed the cytotoxicity and antibacterial results. Proton-ligands association constants and their complex formation constants with some bivalent metal ions, using potentiometric method show that the complexes formed in solution have a stoichiometry of 1:1 [metal:ligand]. The effects of metal ion, ionic radius, electronegativity and nature of ligand on the formation constants are discussed. The formation constants of the complexes with 3D transition metals followed the order Mn2+ < Co2+ < Ni2+ < Cu2+ > Zn2+. [ABSTRACT FROM AUTHOR]

Set of amino acid conjugates with carboxymethyl cellulose (CMC) were synthesized as ligands for complexation with Pd(II) ions. In this respect, different side chain of amino acids (Methonine, Lycine, Leucine and Phenyl alanine) are reacted with CMC via condensation reaction in the absence of a solvent. The formed conjugates and their Pd(II) complexes are characterized by TGA, FTIR, elemental, magnetism, conductivity analyses of conjugates and their Pd(II) complexes, as well as their behavior as anti-cancer for colon cell and anti-oxidant are assessed. The data evidence the complexation of conjugate with Pd (II) ions occurs in molar ratio 2:1, through carboxylate groups and aliphatic ether included in the CMC. The formed complexes are diamagnetic and square planar geometry. The greatest inhibition in human tumor cell lines-HCT116 colon cancer cell proliferation is observed in the case of phenyl alanine (92.6%) and methionine (53.6%) conjugates at a dose of 100 µg/mL. The IC50 of these conjugates are 51.2 µg/mL and 90.3 µg/mL, respectively. Both Pd-free conjugates and their complexes have antioxidant property (IC50 ∼ 58–67%). The greatest anti-oxidant behavior is noticed for Lycine conjugate-Pd complex, this complex has anti-tumor activity that reaches 84% at a dose of 100 µg/mL. [ABSTRACT FROM AUTHOR]

Coumarinyl thiosemicarbazone derivatives (1E)‐1‐(1‐(2‐oxo‐2H‐chromen‐3‐yl)ethylidene)thiosemicarbazide (OCET), (1E)‐1‐(1‐(6‐bromo‐2‐ oxo‐2H‐chromen‐3‐yl)ethylidene)thiosemicarbazide (BOCET) and 1‐(1‐(3‐oxo‐3H‐benzo[f]chromen‐2‐yl)ethylidene)thiosemicarbazide (NOCET) and their Rh(III) complexes were synthesized, the characterization was carried out by elemental analysis, IR, UV–Visible, mass, magnetic measurement and molar conductance techniques. Data interpretation of the Rh(III) complexes indicates that the ligands of coumarinyl thiosemicarbazone derivatives were formed in stoichiometric ratios as 1:2 (metal: ligand). The studied ligands act as a bidentate ligand by using both azomethine nitrogen and thiol sulphur as monoanion center of donation. The theoretical conformational structure analyses were performed using density functional theory for ligands and complexes at B3LYP functional with 6‐31G(++)d,p basis set for ligands and LANL2DZ basis set for complexes. The charge distribution within the ligands and its Rh(III) complexes was calculated using Mulliken population analysis of (MPA) and natural population analysis (NPA). The antibacterial activity of the prepared compounds was tested against some types of Gram positive and negative bacteria. Molecular docking investigation proved that, the ligands and complexes had interesting interactions with active site amino acids of ribosyltransferase (code: 3GEY). [ABSTRACT FROM AUTHOR]