Molecular Computation and Antibacterial Activity of Cu (II) Complex of Naphthaldehyde Thiosemicarbazone

Copper (II) complex of naphthaldehyde thiosemicarbazone (L) has been synthesized and characterized by melting points, conductance, magnetic, infrared, and ESI-MS spectral measurements in addition to elemental analysis. A tetrahedral structure is suggested for the complex. The antibacterial activities of the complex and ligand were evaluated by the disc diffusion technique. Pure bacteria cultures of Bacillus subtilis (Gram-positive) and Escherichia coli (Gram-negative) were used to check the antibacterial activities of the synthesized compounds. Antibacterial activities were compared by measuring the inhibition zone diameter and chloramphenicol was used as a reference. Both the compounds showed significant antibacterial activity in different range against gram-positive & gram-negative bacteria. The antibacterial activity data also show that the Cu(II) complex to be more effective than the parent ligand. Molecular geometry of the complex has been optimized by ChemDraw Ultra 12.0 and then MM2 calculation has been done.

Synthesis, Characterization, in silico and in vitro Studies of Transition Metal Complexes with Biologically Active Ligand as Antigout Agent Colchicine

Colchicine is essentially useful in the treatment of gout. In the present work Colchicine Complexes has been prepared with transition metals viz; Copper(II) [Cu(II)], Zinc (II) [Zn(II)], Cobalt (II) [Co(II)], Nickel (II) [Ni(II)] and those checked for molecular docking, it has been observed that Zn(II) and Ni(II) complex has revealed good binding energy than the parent ligand, the increased binding energy of colchicine metal complexes indicates that, the tubulin polymerization inhibitor tendency is enhanced, consequently antigout property is also increased. As transition metals have antimicrobial activity in themselves, complexes are also characterized for the antimicrobial activity which is enhanced for Cu(II) and Co(II) metals.

Synthesis, Spectroscopic Characterization, Molecular Docking, and Evaluation of Antibacterial Potential of Transition Metal Complexes Obtained Using Triazole Chelating Ligand

Mononuclear chelates of Ni(II), Co(II), Fe(III), Cd(II), and Cu(II) derived from triazole novel tridentate ligands were prepared and characterized by different spectroscopic methods. The metal to ligand ratio was 1 : 2, which was revealed by elemental analysis. All the complexes were electrolytic in nature as suggested by the conductivity measurements. IR pointed out that the coordination of the triazole ligand toward the metal ions was carried out through N amino and S thiophenolic atoms. The complexes were found to have octahedral geometry, and their thermal stability was also studied. The XRD spectrum of Co(II) and Fe(III) complexes concluded their crystalline structure. The parent ligand and its chelates were investigated for antimicrobial potential. Bioassay of all triazole complexes showed increased activity as compared to that of the ligand. The complexes having Ni(II), Co(II), and Cu(II) ions as metal center exhibited superior antibacterial activity in opposition to Gram-positive (B. subtilis and S. pyogenes) and Gram-negative (E. coli and P. vulgaris) bacterium as compared to standard.

Antioxidant, Antimicrobial, Molecular Docking Studies of Novel 2,6-bis(1,3-Thiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine and its Cu(II) and Ni(II) Complexes

In the present study, a novel ligand 2,6-bis(1,3-thiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine and its Cu(II) and Ni(II) complexes were synthesized. All the synthesized compounds have been characterized by 1H & 13C NMR, mass, UV, FT-IR and ESR spectra. The antioxidant activity of the ligand and its Cu(II) and Ni(II) complexes were evaluated by the percentage of inhibition of 1,1-diphenyl- 2-picryl hydrazyl (DPPH) and compounds found to be potent antioxidants. Also, synthesized compounds showed a mild antimicrobial activity in comparison with standard drugs. Copper(II) complexes showed a good antimicrobial activity than the parent ligand and nickel(II) complex. Interestingly, ligand and its metal complexes exhibit non-toxicity as they did not cause any effect to human erythrocyte.

Avobenzone incorporation in a diverse range of Ru(ii) scaffolds produces potent potential antineoplastic agents

Four structurally distinct classes of polypyridyl ruthenium complexes containing avobenzone exhibited low micromolar and submicromolar potencies in cancer cells, and were up to 273-fold more active than the parent ligand.

Synthesis, Characterization, Solution Behavior and Theoretical Studies of Pd(II) Allyl Complexes with 2-Phenyl-3H-indoles as Ligands

The study of the reactivity of three 2-phenyl-3H-indole ligands of general formulae C8H3N-2-(C6H4-4-R1)-3-NOMe-5-R2 (1) [with R1 = H, R2 = OMe (a); R1 = R2 = H (b) or R1 = Cl, R2 = H (c)] with [Pd(η3-1-R3C3H4)(μ-Cl)]2 (R3 = H or Ph) has allowed us to isolate two sets of new Pd(II)-allyl complexes of general formulae [Pd(η3-1-R3C3H4)(1)Cl] {R3 = H (2) or Ph (3)}. Compounds 2a–2c and 3a–3c were characterized by elemental analyses, mass spectrometry and IR spectroscopy. The crystal structures of 2a, 3a and 3b were also determined by X-ray diffraction. 1H-NMR studies reveal the coexistence of two (for 2a–2c) or three (for 3a–3c) isomeric forms in CD2Cl2 solutions at 182 K. Additional studies on the catalytic activity of mixtures containing [Pd(η3-C3H5)(μ-Cl)]2 and the parent ligand (1a–1c) in the allylic alkylation of (E)-3-phenyl-2-propenyl (cinnamyl) acetate with sodium diethyl 2-methylmalonate as well as the stoichiometric reaction between compounds 3a and 3c with the nucleophile reveal that in both cases the formation of the linear trans- derivative is strongly preferred over the branched product. Computational studies at a DFT level on compound 3a allowed us to compare the relative stability of their isomeric forms present in solution and to explain the regioselectivity of the catalytic and stoichiometric processes.

Cu(II), Co(II), Ni(II), Mn(II) and Zn(II) Schiff base complexes of 3-hydroxy-4-[N-(2-hydroxynaphthylidene)-amino]-naphthalene-1-sulfonic acid: Synthesis, Spectroscopic, thermal, and antimicrobial studies

Five divalent transition metals Cu(II), Co(II), Ni(II), Mn(II) and Zn(II) complexes have been synthesized using 3-hydroxy-4-[N-(2-hydroxynaphthylidene)-amino]-naphthalene-1-sulfonic acid (H3L) Schiff base as a ligand derived from the condensation reaction between 4-amino-3-hydroxynaphthalene-1-sulfonic acid and 2-hydroxy-1-naphthalde-hyde. The synthesized complexes were characterized using microanalytical, conductivity, FTIR, electronic, magnetic, ESR, thermal, and SEM studies. The microanalytical values revealed that the metal-to-ligand stoichiometry is 1:1 with molecular formula [M2+(NaL)(H2O)x].nH2O (where x = 3 for all metal ions except of Zn(II) equal x = 1; n = 4, 10, 7, 4, and 6 for Cu(II), Co(II), Ni(II), Mn(II) and Zn(II), respectively). The molar conductivity result indicates that all these complexes are neutral in nature with non-electrolytic behavior. Dependently on the magnetic, electronic, and ESR spectral data, octahedral geometry is proposed for all the complexes except to zinc(II) complex is tetrahedral. Thermal assignments of the synthesized complexes indicates the coordinated and lattice water molecules are present in the complexes. SEM micrographs of the synthesized complexes have a different surface morphologies. The antimicrobial activity data show that metal complexes are more potent than the parent ligand.

Probing the effect of donor-fragment substitution in Mor-DalPhos on palladium-catalyzed C–N and C–C cross-coupling reactivity

The competitive catalytic screening of 18 known and newly prepared Mor-DalPhos ligand variants in the palladium-catalyzed cross-coupling of chlorobenzene with aniline, octylamine, morpholine, indole, ammonia, or acetone is presented, including ligands derived from the new secondary phosphine HP(Me2Ad)2 (Me2Ad = 3,5-dimethyladamantyl). Although triarylphosphine ancillary ligand variants performed poorly in these test reactions, ligands featuring either PAd2 or P(Me2Ad)2 donors (Ad = 1-adamantyl) gave rise to superior catalytic performance. Multiple Mor-DalPhos variants proved effective in cross-couplings involving aniline, octylamine, or morpholine; conversely, only a smaller subset of ligands proved useful in related cross-couplings of indole, ammonia, or acetone. In the case of the N-arylation of indole, a Mor-DalPhos ligand variant featuring ortho-disposed PAd2 and dimethylmorpholino donor fragments (L13) proved superior to all other ligands surveyed, including the parent ligand Mor-DalPhos (L5). Conversely, L5 was found to be superior to all other ligands in the palladium-catalyzed monoarylation of ammonia. Ligand L6 (i.e., the P(Me2Ad)2 variant of L5) proved superior to all other ligands in the monoarylation of acetone and, with the exception of indole N-arylation, was the most broadly useful of the Mor-DalPhos ligands surveyed herein.

NIXANTPHOS: a highly active ligand for palladium catalyzed Buchwald–Hartwig amination of unactivated aryl chlorides

The NIXANTPHOS-based catalyst outperformed the parent ligand Xantphos in Pd catalyzed amination reaction of aryl chlorides at room temperature.

Synthesis, Characterization and Biological Activity of Novel Zirconium, Zinc and Cadmium Complexes Derived from Substituted Tetramethyl Guanidine

A novel series of metal complexes of guanidine ligand derived from condensation of 1,1,3,3-tetramethylurea and 2-aminopyridine in present of POCl3 have been synthesized. The complexes are characterized using FTIR, UV-Vis and also molar conductance was measured. These spectroscopic studies confirmed that the ligand bonded to the metals through the nitrogen atoms. The suggested structures of the metal complexes are square planner. The ligand and its metal complexes were tested against Gram-negative bacteria; Escherichia coli, Serratia marcescens and Gram-positive bacteria; Bacillus sabtilis and Staphylococcus aureus by applying disc diffusion method. The most antibacterial activity of synthesized compounds belongs to CdL2 complex. The results of this study showed that the metal complexes have more antibacterial activity against species when compared to the parent ligand.