Preparation, Characterization, In Vitro Biological Evaluation, DFT Calculations, and Molecular Docking Investigations of 1H-Imidazole-2-Carboxylic acid and Histidine-Based Mixed-Ligand Complexes.

Mixed-ligand complexes incorporating 1H-Imidazole-2-Carboxylic acid (IMCA) and Histidine (LHIS) show promise for biomedical and biotechnological applications. This study synthesizes and characterizes FeIMCALHIS, CoIMCALHIS, and NiIMCALHIS coordination compounds using metal chloride salts (FeCl3.6H2O, CoCl2.6H2O, NiCl2.6H2O) in ethanolic solutions. The complexes are characterized by spectroscopic methods (IR, UV-vis, and mass spectra), elemental analysis, conductivity, magnetic, and thermal analysis. Molar conductivity indicates their non-electrolytic nature. UV-vis spectra reveal absorption bands with pathochromic shifts, and electronic spectra show characteristic metal-ligand transitions, indicating their structural configuration and coordination geometry. 3D geometry optimization shows six-coordination around Fe(III) and Co(II) in FeIMCALHIS and CoIMCALHIS, and four-coordination around Ni(II) in NiIMCALHIS. Analysis of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) suggests decreased electron donation ability upon coordination. Electronic structure parameters (HOMO, LUMO, ionization potential, energy gap, electron affinity, chemical potentials, and electronegativity) provide further insights into stability and reactivity. The metal complexes exhibit enhanced antimicrobial, antioxidant, and anti-inflammatory activity compared to individual ligands, with FeIMCALHIS showing notable antimicrobial activity. Molecular docking analysis reveals strong binding interactions with target proteins, highlighting their potential therapeutic applications.

Heteronuclear Complexes of Hg(II) and Zn(II) with Sodium Monensinate as a Ligand.

The commercial veterinary antibiotic sodium monensinate (MonNa) binds mercury(II) or zinc(II) cations as thiocyanate [Hg(MonNa)2(SCN)2] (1) or isothiocyanate [Zn(MonNa)2(NCS)2] (2) neutral coordination compounds. The structure and physicochemical properties of 1 and 2 were evaluated by the methods of single crystal and/or powder X-ray diffraction, infrared, nuclear magnetic resonance, X-ray photoelectron spectroscopies, and electrospray-mass spectrometry. The primary cores of the two complexes comprise HgS2O2 (1) and ZnN2O2 (2) coordination motifs, respectively, due to the ambidentate binding modes of the SCN-ligands. The directly bound oxygen atoms originate from the carboxylate function of the parent antibiotic. Sodium cations remain in the hydrophilic cavity of monensin and cannot be replaced by the competing divalent metal ions. Zinc(II) binding does not influence the monensin efficacy in the case of Bacillus cereus and Staphylococcus aureus whereas the antimicrobial assay reveals the potential of complex 2 as a therapeutic candidate for the treatment of infections caused by Bacillus subtilis, Kocuria rhizophila, and Staphylococcus saprophyticus.

Synthesis, Characterization, and Antimicrobial Evaluation of Schiff Base-mixed Ligand Complexes with Divalent Metal Ions Derived from Amoxicillin and Vanillin/Nicotinamide.

INTRODUCTION: This study focuses on the development of novel antimicrobial agents. A Schiff base ligand, 6-(2-(4-hydroxy-3-methoxybenzylideneamino)-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo- 4-thia-1-azabicyclo [3.2.0] heptane-2-carboxylic acid, synthesized through the condensation of amoxicillin and vanillin in methanol, served as the foundation. Polydentate mixed ligand complexes were then formed by reacting the Schiff base with metal ions (Fe(II), Co(II), Ni(II), Cu(II), and Zn(II)) and nicotinamide in specific ratios. METHODS: Characterization involved various techniques, such as 1H-NMR, FT-IR, UV-Vis, and elemental analysis for the ligand, and Atomic Absorption, FT-IR, UV-Vis, magnetic susceptibility, and conductance measurements for the Schiff base-metal ion complexes. RESULTS: Quantum chemical features of both ligands and metal complexes were computed, refining their electronic and molecular structures theoretically. Antimicrobial activity against Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, Salmonella typhi, Acinetobacter baumannii, and Pseudomonas aeruginosa was assessed for the starting materials, ligands, and synthesized complexes, revealing significant effects on certain species. In-silico binding modes with Escherichia coli (PDB ID: 5iq9) were determined through molecular docking. CONCLUSION: This study underscores the potential applications of the Schiff base ligands and their metal complexes in developing new antimicrobial agents.

Novel Cerium(IV) Coordination Compounds of Monensin and Salinomycin.

The largely uncharted complexation chemistry of the veterinary polyether ionophores, monensic and salinomycinic acids (HL) with metal ions of type M4+ and the known antiproliferative potential of antibiotics has provoked our interest in exploring the coordination processes between MonH/SalH and ions of Ce4+. (1) Methods: Novel monensinate and salinomycinate cerium(IV)-based complexes were synthesized and structurally characterized by elemental analysis, a plethora of physicochemical methods, density functional theory, molecular dynamics, and biological assays. (2) Results: The formation of coordination species of a general composition [CeL2(OH)2] and [CeL(NO3)2(OH)], depending on reaction conditions, was proven both experimentally and theoretically. The metal(IV) complexes [CeL(NO3)2(OH)] possess promising cytotoxic activity against the human tumor uterine cervix (HeLa) cell line, being highly selective (non-tumor embryo Lep-3 vs. HeLa) compared to cisplatin, oxaliplatin, and epirubicin.

Coordination Compounds of Cu, Zn, and Ni with Dicarboxylic Acids and N Donor Ligands, and Their Biological Activity: A Review.

Complexes of carboxylic acids are very often studied due to their interesting structural, spectral, and magnetic properties. This review is focused on complexes of four dicarboxylic acids, namely, 2,2'-thiodioacetic, 3,3'-thiodipropionic, 3,3'-dithiodipropionic, and fumaric acid. Many of the complexes were characterized by single crystal X-ray analyses. Without the analyses, it is very difficult to predict the coordination mode of carboxylate groups or nitrogen ligands on central atoms. Thus, structural properties are also discussed, as well as potential applications.

Multi-target activity of copper complexes: Antibacterial, DNA binding, and molecular docking with SARS-CoV-2 receptor.

A series of pendant-armed mixed-ligand copper(II) complexes of the type [CuL1-3(diimine)] (1-6) have been synthesized by the reaction of pendant-armed ligands N,N-bis(2-(((E)-2-hydroxy-5-methylbenzylidene)amino)ethyl)benzamide (H2L1), N,N-bis(2-(((E)-2-hydroxy-5-methylbenzylidene)amino)ethyl)-4-nitrobenzamide (H2L2) and N,N-bis(2-(((E)-2-hydroxy-5-methylbenzylidene)amino)ethyl)-3,5-dinitrobenzamide (H2L3) with diimine = 2,2'-bipyridyl (bpy) or 1,10-phenanthroline (phen) in the presence of copper(II) chloride and analyzed using various spectroscopic methods. All the spectroscopic results support that the complexes adopt a pentagonal-bipyramidal shape around the copper ion. Gram-positive and Gram-negative bacteria were used to test all the complexes for antibacterial activity and all the complexes had greater potency against gram-negative pathogens. DNA-binding experiments of complexes with calf thymus DNA revealed a major-groove binding pattern, further supported by molecular docking studies. Complexes have significantly interacted with SARS-CoV-2 receptor via π-π, π-σ, π-alkyl, π-anion, π-cation, alkyl, hydrogen bond, van der Waals, and electrostatic interactions. The estimated binding energy and inhibition constant of these complexes are higher than standard drugs, chloroquine, and molnupiravir.

DNA-binding, cleavage, antibacterial and in vitro anticancer activity of copper(II) mixed ligand complexes of 2-(((6-chloro-1H-benzo[d]imidazol-2-yl)methyl)amino)aceticacid and polypyridyl ligands.

A tridentate ligand(A), 2-(((6-chloro-1H-benzo[d]imidazol-2-yl)methyl)amino) aceticacid (Cl-BIGH) was synthesised by the Phillips condensation of 4-chlorobenzene-1,2-diamine and iminodiaceticacid in 1:2 molar ratio. Its Cu(II) mixed ligand complexes[Cu(II)-A-L] were obtained by involving other co-ligands(L): 2,2΄-bipyridine(L1), 4,4΄-dimethyl-2,2΄-bipyridyl(L2), 5,5΄-dimethyl-2,2΄-bipyridyl(L3) and 1,10 phenanthroline(L4). The complexes were characterized by elemental analysis, thermal analysis, molar conductance, magnetic moment measurements, X-ray diffraction, FTIR, UV-Visible, ESR spectroscopy, mass spectrometry and cyclic voltammetry. From the spectral and analytical data, the ternary complexes [Cu(Cl-BIGH)(L1-4)]ClO4 were found to form in 1:1:1(Cu(II): Cl-BIGH: L) molar ratio. The geometry of the mixed-ligand complexes were found to be 5-coordinated square pyramidal or trigonal bipyramidal with polycrystalline natures. The DNA binding and cleaving abilities, antibacterial and the in vitro cytotoxicity of the complexes were explored. The molecular docking was used to predict the efficiency of binding of the metal complexes with COX- 2.Communicated by Ramaswamy H. Sarma.

Coordination Chemistry of Nucleotides and Antivirally Active Acyclic Nucleoside Phosphonates, including Mechanistic Considerations.

Considering that practically all reactions that involve nucleotides also involve metal ions, it is evident that the coordination chemistry of nucleotides and their derivatives is an essential corner stone of biological inorganic chemistry. Nucleotides are either directly or indirectly involved in all processes occurring in Nature. It is therefore no surprise that the constituents of nucleotides have been chemically altered-that is, at the nucleobase residue, the sugar moiety, and also at the phosphate group, often with the aim of discovering medically useful compounds. Among such derivatives are acyclic nucleoside phosphonates (ANPs), where the sugar moiety has been replaced by an aliphatic chain (often also containing an ether oxygen atom) and the phosphate group has been replaced by a phosphonate carrying a carbon-phosphorus bond to make the compounds less hydrolysis-sensitive. Several of these ANPs show antiviral activity, and some of them are nowadays used as drugs. The antiviral activity results from the incorporation of the ANPs into the growing nucleic acid chain-i.e., polymerases accept the ANPs as substrates, leading to chain termination because of the missing 3'-hydroxyl group. We have tried in this review to describe the coordination chemistry (mainly) of the adenine nucleotides AMP and ATP and whenever possible to compare it with that of the dianion of 9-[2-(phosphonomethoxy)ethyl]adenine (PMEA2- = adenine(N9)-CH2-CH2-O-CH2-PO32) [or its diphosphate (PMEApp4-)] as a representative of the ANPs. Why is PMEApp4- a better substrate for polymerases than ATP4-? There are three reasons: (i) PMEA2- with its anti-like conformation (like AMP2-) fits well into the active site of the enzyme. (ii) The phosphonate group has an enhanced metal ion affinity because of its increased basicity. (iii) The ether oxygen forms a 5-membered chelate with the neighboring phosphonate and favors thus coordination at the Pα group. Research on ANPs containing a purine residue revealed that the kind and position of the substituent at C2 or C6 has a significant influence on the biological activity. For example, the shift of the (C6)NH2 group in PMEA to the C2 position leads to 9-[2-(phosphonomethoxy)ethyl]-2-aminopurine (PME2AP), an isomer with only a moderate antiviral activity. Removal of (C6)NH2 favors N7 coordination, e.g., of Cu2+, whereas the ether O atom binding of Cu2+ in PMEA facilitates N3 coordination via adjacent 5- and 7-membered chelates, giving rise to a Cu(PMEA)cl/O/N3 isomer. If the metal ions (M2+) are M(α,ß)-M(γ)-coordinated at a triphosphate chain, transphosphorylation occurs (kinases, etc.), whereas metal ion binding in a M(α)-M(ß,γ)-type fashion is relevant for polymerases. It may be noted that with diphosphorylated PMEA, (PMEApp4-), the M(α)-M(ß,γ) binding is favored because of the formation of the 5-membered chelate involving the ether O atom (see above). The self-association tendency of purines leads to the formation of dimeric [M2(ATP)]2(OH)- stacks, which occur in low concentration and where one half of the molecule undergoes the dephosphorylation reaction and the other half stabilizes the structure-i.e., acts as the "enzyme" by bridging the two ATPs. In accord herewith, one may enhance the reaction rate by adding AMP2- to the [Cu2(ATP)]2(OH)- solution, as this leads to the formation of mixed stacked Cu3(ATP)(AMP)(OH)- species, in which AMP2- takes over the structuring role, while the other "half" of the molecule undergoes dephosphorylation. It may be added that Cu3(ATP)(PMEA) or better Cu3(ATP)(PMEA)(OH)- is even a more reactive species than Cu3(ATP)(AMP)(OH)-. - The matrix-assisted self-association and its significance for cell organelles with high ATP concentrations is summarized and discussed, as is, e.g., the effect of tryptophanate (Trp-), which leads to the formation of intramolecular stacks in M(ATP)(Trp)3- complexes (formation degree about 75%). Furthermore, it is well-known that in the active-site cavities of enzymes the dielectric constant, compared with bulk water, is reduced; therefore, we have summarized and discussed the effect of a change in solvent polarity on the stability and structure of binary and ternary complexes: Opposite effects on charged O sites and neutral N sites are observed, and this leads to interesting insights.

Synthesis, structural elucidation, in vitro antibacterial activity, DFT calculations, and molecular docking aspects of mixed-ligand complexes of a novel oxime and phenylalanine.

An oxime ligand (HL) was synthesized by the condensation of 4-biphenylhydroxymoyl chloride with 2-amino-5-bromopyridine. The oxime ligand was reacted with l-phenylalanine and metal(II) acetate salts (Co(II), Ni(II), and Cu(II)) to synthesize mixed-ligand complexes. Structural elucidation of the newly synthesized ligand and complexes was performed by elemental analysis, 13C NMR, 1H NMR, FT-IR, ICP-OES, the measurements of molar conductivity and magnetic susceptibility. The thermal properties of the compounds were characterized by TG/DTA analyses. The antibacterial activities of the compounds were evaluated in vitro by the resazurin-aided broth microdilution method. Optimized molecular geometries of the HL and its metal complexes were calculated using the density functional theory (DFT) of the B3LYP method with 6-311G (d, p) and LANL2DZ basis sets. The NMR chemical shift values, vibrational frequencies, and HOMO-(LUMO or SOMO) energies were also computed using the mentioned level. A molecular docking study was performed to demonstrate the interactions of the synthesized compound with beta-ketoacyl-ACP synthase III (KAS III), an enzyme that has a key role in bacterial survival. Based on the MIC values and binding energy scores, both in vitro and in silico studies showed that the antibacterial activity of the Cu(II) complex was better than the other studied molecules.

Novel mixed ligand coordination compounds of some rare earth metal cations containing acesulfamato/N,N-diethylnicotinamide.

The mixed ligand coordination compounds containing acesulfamato and N,N -diethylnicotinamide biomolecules of some rare earth metal cations (Eu3+, Tb3+, Ho3+, Er3+ and Yb3+) were synthesized, and their structural properties were investigated. Possible structural formulas have been proposed by determining the chemical composition of molecules (elemental analysis), binding properties (infrared spectroscopy, mass analysis, solid-state UV-vis spectroscopy), thermal degradation properties (TGA / DTA curves). Based on the data collected, it is suggested that rare earth metal cations with a 3+ oxidation state have sextet coordination. The geometries of the structures were thought to be distorted octahedral. The charge balance of the coordination sphere is balanced by a monoanionic acesulfamato located outside the coordination sphere. When the thermal behaviours of the complexes were examined, it was determined that the compounds with Eu3+, Tb3+, and Yb3+ metal cations contained one hydrate water outside the coordination sphere. Hydrate waters do not exist in the Ho3+ and Er3+ metal cation-centred complexes. At the end of the thermal decomposition analysis of all complex structures, it was determined that they leave the relevant metal oxides in the reaction vessels as final decomposition products.

Synthesis, Spectral Characterization and Biological Activities of Co(II) and Ni(II) Mixed Ligand Complexes.

2,4-Dinitrophynylhydrazine and two thiocyanate ions in a (M:L1:L2) 1:2:2 molar ratio was synthesized in the complexes of Co(II) and Ni(II). The prepared compounds were identified through a C.H.N.S. analysis, conductivity measurements, powder X-ray diffraction (PXRD), the infrared spectrum, and a UV-visible spectrum analysis, in addition to the magnetic properties being measured. The measurements of the molar conductance implieda nonelectrolytic nature of compounds Co(II) and Ni(II). The magnetic susceptibility, as well as electronic spectra, represented all the metal complexesthroughoctahedral geometry, respectively. The PXRD patterns suggested that all the complexes were an orthorhombic system with unit cell parameters. The in-vitro biological activity of the ligand and the metal complexes were screened against the Gram-positive and negative pathogenic bacteria Staphylococcus aureus, Bacillus subtilis, Pseudomonas, aeruginosa and Escherichia coli, as well as the fungal species of Aspergillusniger and Candida albicans.Thus, the metal complexes showeda high efficiency of antimicrobial activity compared with the ligand. Furthermore, applications of the ligand, as well as the metal complexes, were tested for in-vitro antioxidant potential in aDPPH assay. The results showed that the activity of the metal complexes with the in-vitro antioxidant was more active than that of 2,4-dinitrophenylhydrazine(DNPH).

Dual red-NIR luminescent EuYb heterolanthanide nanoparticles as promising basis for cellular imaging and sensing.

The present work introduces ternary Ln(III) (Ln = Eu, Yb, Lu) complexes with thenoyltriflouro1,3-diketonate (TTA-) and phosphine oxide derivative (PhO) as building blocks for core-shell nanoparticles with both Eu(III)- or Yb(III)-centered luminescence and the dual Eu(III)-Yb(III)-centered luminescence. Solvent-mediated self-assembly of the complexes is presented herein as the procedure for formation of EuLu, EuYb and YbLu heterometallic or homometallic cores coated by hydrophilic polystyrenesulfonate-based shells. Steady state and time resolved Eu-centered luminescence in homolanthanide and heterolanthanide EuLu and EuYb cores is affected by Eu → Eu and Eu → Yb energy transfer due to a close proximity of the lanthanide blocks within the core of nanoparticles. The Eu → Yb energy transfer is highlighted to be the reason for the enhancement of the NIR Yb-centered luminescence. Efficient cellular uptake, low cytotoxicity towards normal and cancer cells, and sensing ability of EuYb nanoparticles on lomefloxacin additives via both red and NIR channels make them promising as cellular imaging agents and sensors.

Bio-affinity of copper(II) complexes with nitrogen and oxygen donor ligands: Synthesis, structural studies and in vitro DNA and HSA interaction of copper(II) complexes.

Reported herein the binding affinity between Human Serum Albumin and the DNA binding and cleavage activity of three copper(II) complexes, [Cu(phen)(o-van)ClO4] (1), [Cu(phen)(gly)]ClO4 (2) and [Cu(L1)2(H2O)2] (3) wherein 1 and 2 are synthesized with 1,10-phenanthroline (phen) and co-ligands (o-van: o-vanillin; gly: glycine) and 3 with a ligand 2-hydroxy-3-methoxybenzylidene-4H-1,2,4-triazol-4-amine (H1L1). Complex 2 crystallizes in monoclinic (P21/n) space group shows square pyramidal geometry. The complex 3 crystallizes in monoclinic (P21/a) space group. All the three complexes exhibit binding affinity towards the transport protein Human Serum albumin (HSA). Quantitative evaluation of the thermodynamics of interaction and the results obtained from fluorescence spectroscopy suggest that metal coordinated glycynate, o-vanillin and perchlorate groups have a major role to play in the binding process, the latter two being stronger in the binding of complex 1. The coordinated water in complex 3 also plays an important role in the binding, which makes binding of complex 3 with HSA stronger than that of complex 2. Experimental results indicate that the binding affinity of the complexes towards CT-DNA is in the order 1>3>2 implying that complex 1 binds stronger than complex 3 and 2.The DNA cleaving activity of all the three complexes was explored in the presence of reactive oxygen compound, H2O2. All the three complexes have primarily shown the DNA cleaving activity.

Bioactive M(II) complexes of amino acid-based N3O donor mixed ligand: in vitro and in silico DNA binding studies.

Three novel mixed ligand M(II) complexes, namely [CoL1L2Cl2] (1), [CuL1L2Cl2] (2), and [ZnL1L2Cl2] (3), were synthesized using 1,4-naphthoquinone, L-histidine, and 1,10-phenanthroline as ligands. The ligand framework and the corresponding structural changes on complexation were ascertained based on the results of elemental analysis, conductivity measurements, magnetic behavior, FT-IR, UV-visible, 1H NMR, 13C NMR, ESR spectral studies, and ESI mass spectrometry. The biological action of the ligand (L) and complexes 1-3 such as DNA binding and cleaving ability were studied. Results suggest that the ligand and the complexes could interact with calf thymus-DNA (CT-DNA) via intercalation mode. Additionally, complex 2 displayed potential antioxidant activity in in vitro studies. Docking simulation was performed to position the ligand and the complexes into the active site of BDNA (IBNA) to determine the probable binding mode.

Synthesis, structural elucidation, biological, antioxidant and nuclease activities of some 5-Fluorouracil-amino acid mixed ligand complexes.

Some biologically active mixed ligand complexes (1-9) have been synthesized from 5-Fluorouracil (5-FU; A) and amino acids (B) such as glycine (gly), L-alanine (ala) and L-valine (val) with Ni(II), Cu(II) and Zn(II) ions. The synthesized mixed ligand complexes (1-9) were characterized by various physico-chemical, spectral, thermal and morphological studies. 5-Fluorouracil and its mixed ligand complexes have been tested for their in vitro biological activities against some pathogenic bacterial and fungal species by the agar well diffusion method. The in vitro antioxidant activities of 5-Fluorouracil and its complexes have also been investigated by using the DPPH assay method. The results demonstrate that Cu(II) mixed ligand complexes (4-6) exhibit potent biological as well as antioxidant activities compared to 5-Fluorouracil and Ni(II) (1-3) and Zn(II) (7-9) mixed ligand complexes. Further, the cleaving activities of CT DNA under aerobic conditions show moderate activity with the synthesized Cu(II) and Ni(II) mixed ligand complexes (1-6) while no activity is seen with Zn(II) complexes (7-9). Binding studies of CT DNA with these complexes show a decrease in intensity of the charge transfer band to the extent of 5-15% along with a minor red shift. The free energy change values (Δ(‡)G) calculated from intrinsic binding constants indicate that the interaction between mixed ligand complex and DNA is spontaneous.

Morphological and pharmacological investigation on some biopotent materials derived from substituted pyrimidine and imidazole enzyme constituents.

Coordinating behavior of novel N2O type mixed ligand complexes (1-6) have been synthesized from substituted fluoropyrimidine [5-Fluorouracil (5-FU; A)] with biopotent imidazole enzyme constituents (B) viz., imidazole(him) and benzimidazole(bim) in the presence of Ni(II), Cu(II) and Zn(II) ions. Synthesized complexes were characterized by chemical analysis, spectral studies, magnetic moment and conductivity measurements. The results of chemical analysis and the observed low molar conductance values propose their stoichiometry to be 1:1:1 (M:A:B) with non-electrolytic nature. From the spectral data, it is inferred that the ligands A & B coordinate with M(II) ions in bi and monodentate approach through C(4)=O, N(3) and imidazole ring N(3) atoms respectively. The thermogravimetric analysis shows the dehydration, decomposition and thermal stability of mixed ligand complexes. XRD and SEM patterns show sharp crystalline peaks with homogeneous morphology. In vitro antimicrobial activities of free ligands (A & B) and their metal complexes were screened against some pathogenic strains by well diffusion technique. Absorption and gel electrophoresis experiments on the interaction of mixed ligand complexes with DNA suggest that all the complexes can bind as well as cleave the DNA by intercalation between chromophores and DNA base pairs. In addition, in vitro antioxidant activities were tested by DPPH free radical scavenging model.

Mixed ligand complex formation of 2-aminobenzamide with Cu(II) in the presence of some amino acids: synthesis, structural, biological, pH-metric, spectrophotometric and thermodynamic studies.

Mixed ligand Cu(II) complexes of 2-aminobenzamide (2AB) and amino acids viz., glycine (gly), L-alanine (ala), L-valine (val) and L-phenylalanine (phe) have been synthesised and characterized by various physico-chemical and spectral techniques. The calculated g-tensor values for Cu(II) complexes at 77 K and 300 K, show the distorted octahedral geometry which has been confirmed from the absorption studies. Consequently, the thermal studies illustrate that the loss of water and acetate molecules in the initial stage which are followed by the decomposition of organic residues. The powder X-ray diffraction and SEM analysis reflect that all the complexes have well-defined crystallinity nature with homogeneous morphology. The binding activities of CT DNA with CuAB complexes have been examined by absorption studies. Further, the oxidative cleavage interactions of 2-aminobenzamide and CuAB complexes with DNA were studied by gel electrophoresis method in H2O2 medium. Also, the complex formation of Cu(II) involving 2-aminobenzamide and amino acids were carried out by a combined pH-metric and spectrophotometric techniques in 50% (v/v) water-ethanol mixture at 300, 310, 320 and 330±0.1 K with I=0.15 mol dm(-3) (NaClO4). In solution, CuAB and CuAB2 species has been detected and the binding modes of 2-aminobenzamide and amino acids in both binary and mixed ligand complexes are same. The calculated stabilization value of ΔlogK, log X and log X' indicates higher stabilities for the mixed ligand complexes rather than their binary species. The thermodynamic parameters like ΔG, ΔH and ΔS have been determined from temperature dependence of the stability constant. In vitro biological activities of 2-aminobenzamide, CuA and CuAB complexes show remarkable activities against some bacterial and fungal strains. The percentage distribution of various binary and mixed ligand species in solution at dissimilar pH intervals were also evaluated.

Synthesis, spectroscopic studies, molecular modeling and antimicrobial activity of binuclear Co(II) and Cu(II) complexes of 4,6-diacetylresorcinol.

Reactions of 4,6-diacetylresorcinol with different cobalt(II) and copper(II) salts viz., OAc(-), Cl(-), NO3(-) and SO4(2-), yielded a new series of binuclear metal complexes. Reactions of the ligand with these metal ions in the presence of a secondary ligand (L') [O,O-donor; acetylacetone, N,O-donor; 8-hydroxyquinoline or N,N-donor; 1,10-phenanthroline and N,N,N',N'-tetramethylethylenediamine] in 1:2:2 (L:M:L') molar ratio yielded mixed-ligand complexes with different molar ratios. The metal complexes were characterized by elemental and thermal analyses, IR, electronic, ESR and mass spectra as well as conductivity and magnetic susceptibility measurements. The analytical and spectroscopic data suggested that the H2L ligand behaves as a neutral, monobasic or dibasic tetradentate ligand, depending on the type of the anion and secondary ligand used, through the two phenolic and two carbonyl groups. Electronic spectra, magnetic and conductivity measurements showed that all complexes are octahedral with non-electrolytic nature. The profile of ESR spectra of copper(II) complexes suggested the octahedral geometry and the spin Hamiltonian parameters of the complexes were calculated and discussed. Molecular orbital calculations were performed for metal complexes using Hyperchem 7.52 program on the bases of PM3 level and the results correlated with the experimental data. The free ligand and some of its metal complexes showed antimicrobial activity towards some of Gram-positive and Gram-negative bacteria, yeast (Candida albicans) and fungus (Aspergillus fumigatus).

Synthesis, characterization and biocidal activities of some schiff base metal complexes.

Some new mixed ligand complexes (1-5) of type ML'B (M(II)=Mn(II), Co(II), Ni(II), Cu(II) and Zn(II); HL'= o-vanillidene-2-aminobenzothiazole; B= 1,10-phenanthroline) and Schiff base metal complexes of types (ML(2)") (6-10) and (M(2)L") (11-15) (HL"= o-vanillidene-2-amino-N-(2-pyridyl)-benzene sulfonamide) were synthesized and characterized by elemental analysis and spectral (IR, (1)H NMR and (13)C NMR) studies. The free ligands and their metal complexes have been screened for their in vitro biological activities against bacteria, fungi and yeast. The metal complexes show more potent activities compared with Schiff base ligands.