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Nanomaterials are the most effective class of substances for use as adsorbents in wastewater treatment.

Surfactant based microwave irradiated and alkaline medium involving wet chemical method was adopted to prepare CdO nanostructures. The phase evaluation of prepared and annealed CdO nanostrucutures has been analyzed by XRD and FTIR. The average size of the crystallite was estimated to be 54 nm for the NH4OH reagent and 60 nm for the NaOH reagent in the assisted synthesis. Specific surface area, lattice parameter, X-ray density, dislocation density, microstrain, texture coefficient and Williamson Hall have been calculated from the XRD profile. UV transmittance and the K-M plot of DRS and PL spectra were used to examine the optical properties of CdO nanostructures. The spherical and rod-like structures of CdO prepared with strong and weak alkaline medium have been recorded through SEM and TEM micrographs. The four-step process of hydration, intermediate formation, metal hydroxide formation, and metal oxide formation confirms that the experiment in the presence of 0.1 M sodium hydroxide results in rod-shaped nanostructures.

The chromophore 2-2-(3-cyano-5,5-dimethyl-4-((2-[thiazol-2-yl]hydrazono)methyl)-furan-2(5H)-ylidene)malononitrile (TzHTCF) was prepared by diazo-coupling of diazotized 2-aminothiazole with 3-cyano-2-(dicyanomethylene)-4,5,5-trimethylfuran (TCF). The TzHTCF absorption solvatochromism, in different polarity solvents, demonstrated a ΔE

Novel aerogel-like wound dressing able to sense the healing progress was developed. Anthocyanins (Ac) have been reported as a significant pH-sensory extract with various biological activities. Herein, anthocyanins were extracted from red-cabbage (Brassica oleracea L. Var. capitata). The anthocyanin probe was integrated as a water-soluble direct dye at various concentrations into carboxymethyl cellulose/polyvinyl alcohol composite in the presence of potassium aluminum sulfate mordant. The generated composites were then freeze-dried to provide the corresponding aerogel-like smart wound dressing to function as an antibacterial and biochromic bulk presenting a comfort dressing biosensor to monitor the progress of a wound healing. Reducing the pH value of a wound mimicking fluid resulted in a hypsochromic shift from 592 to 446 nm. The halochromic activity of anthocyanin showed colorimetric changes from purple to pink. The colorimetric measurements of the prepared anthocyanin-containing aerogel-like diagnostic assay were explored by CIE Lab coordinates and UV-Vis absorption spectra. The effects of the anthocyanin content on the morphology, stiffness, air-permeability, and mechanical behavior of the aerogel-like wound dress were explored by various analytical methods. Both cytotoxicity and antibacterial activity of were investigated.

Novel Co(II), Ni(II), Cd(II) and Hg(II)-Schiff base complexes were prepared and characterized by all possible techniques. 1:2 molar ratio (M:L) was the only one isolated for all solid complexes. The conductometric titrations for one metal ion (for instance, copper) with the ligand, were carried out. Such simplifies the calculation for complex molar ratio in solution beside association and formation constants. Conformational study was elaborately handled by using Material Studio package (DMOL3 program) and Gaussian 09 under double numerical basis sets plus polarization functional (DNP). The best structural forms as well as other important data were obtained and discussed for differentiation. The molecular docking study was done by using MOE-approach, to discriminate and evaluate the inhibition grade of all new synthesizes, against two elected functional proteins. 3mng and 5j71 were chosen for this study, which are responsible for blocking antioxidant pathway and kinase dehydrogenase that regulates cancer, respectively. Ni(II)-complex plays well inhibitory role towards the two functional proteins. Furthermore, extensive biological screening was done concerning all compounds as, antimicrobial, antioxidant and antitumor. The moderate activity was commonly dominated according to most complexes-results. This screening matches good with the data expected from MOE-docking methodology.

A novel series, of thioacetanilide derivatives (4a–e), was synthesized and fully characterized. Their corresponding VO(II) complexes, were prepared and inspected by all analytical, spectral and computational techniques. From IR spectral analysis, poly dentate mode of bonding, was proposed for all organic ligands towards two central atoms. The octahedral arrangement configuration, was suggested for all complexes, based on; UV–Vis, ESR and magnetic measurements. TGA and DTA analysis, built a good assertion on the presence of solvent molecules, attached with the complex particles. The molecular modeling technique, excreted the best structural forms for all tested compounds. Moreover, essential computational parameters were estimated, to verify the molecular formulae. Molecular docking study, was concerning with the inhibition feature against 3s7s and 3gcw proteins, belonging to breast and liver cancer cells, respectively. The computed parameters introduced a promising activity for some tested derivatives. Furthermore, the experimental antitumor screening for VO(II) complexes, versus HepG-2 and MCF-7 cell lines, displayed superiority for [(VO)2(SO4)2(AETA)(H2O)2]3H2O complex in comparing to cisplatin (standard drug). As well as, the genotoxicity results, coincide excellently with antitumor result.

New nanometer Cu(II)-benzohydrazide complexes were synthesized and characterized. Mono negative tetra-dentate mode is the general feature proposed for all coordinating ligands. Variable structural forms were established, square-planer, tetrahedral and octahedral arrangements around copper centers. XRD and TEM studies displayed a nanometer size for crystalline compounds. TGA analysis of new complexes showed low thermal stability due to the presence of crystal water molecules. Kinetic parameters were calculated using two comparative methods for assertion. ESR study was performed on three chosen complexes to estimate essential spectral parameters and assert on proposed geometries. Gaussian09 software program and applying DFT/B3LYP method was used for optimizing all structures to give the best arrangement for atoms. Essential indexes were extracted from log files as well as other indexes were computed based on frontier energy gaps. Potential theoretical anti-inflammatory, antitumor and anti-allergic studies were executed using Autodock 4.2 tools. Essential energies were calculated over docking complexes corresponding to 5HN1, 5AV1 and 4H1L protein receptors for three pathogens (inflammation, liver cancer and allergy, respectively). H2L5 ligand displays significant activity towards inflammation and allergy diseases. Such potential feature will give a well insight about their biological attitude in future experimentation.

Five novel nanometric homo-binuclear complexes have been synthesized by the reaction of Cu(II), Co(II), Ni(II), Mn(II) and Zn(II) salts with a new azo dye 4-(2,4-dihydroxy-phenylazo)-N-thiazol-2-yl-benzenesulfonamide (H2L) with the aim to develop neoteric antitumor drugs. H2L has been prepared by coupling of sulfathiazole with resorcinol in order to comprise the bioactivities of sulfonamide part and azo group in the formed metal complexes which greatly enhance their bio-efficiencies. The ligand and complexes have been fully characterized using various spectral and analytical techniques. The obtained data indicated a dibasic tetradentate nature of ligand which coordinated via deprotonated phenolic oxygen, one azo group nitrogen, N-atom of thiazole ring, and sulfonamide oxygen forming tetrahedral geometry around the central metal ions. XRD data confirmed the crystalline nature of ligand and amorphous nature of the complexes. TEM images proved nanometeric size of complexes particles. The data of antimicrobial screening revealed that metal complexes are more potent than the azo dye ligand against varies micro-organisms. Anticancer activities of all compounds were evaluated against human liver carcinoma cells (HepG-2) and breast carcinoma cells (MCF-7). Cu(II) complex showed the highest anticancer activity (IC50 = 23.6 µg/ml) against HepG-2 cells. Co(II) complex displayed the greatest anticancer activity (IC50 of 7.67 µg/ml) contra MCF-7 cells. Electronic absorption and viscosity studies proved that H2L and complexes interact with DNA by intercalation binding and electrostatic force groove binding modes, respectively. The results of this study ascertain that Cu(II) and Co(II) complexes are very favorable candidates for further applications in cancer therapy.

Here we report the studies on selenium coordination compounds, in particular selenium nanoparticles (Nps), that can be used in pharmacology. The Se Nps were synthesized by three pathways and characterized by FT-IR, XRD, SEM, TEM, and EDX analyses. Сomplexes of Se(0) with alanine, tyrosine, serine, aspartic acid, histidine, and glycine as ligands, are synthesized in a 1: 2 molar ratio. IR spectra of solid complexes indicate that selenium metal is coordinated with the amino and carboxylate groups. The complexes are square planar structures with two amino acids bidentate ligands occupying the corners. Binary complexes of Se Nps with Ala, Tyr, Ser, Asp, His, and Gly react readily with vitamine B3 (nia) affording mixed ligand complexes of the types [Se(AA)2(nia)2], where AA indicates the above aminoacids. These complexes are determined to have a 1 : 2 : 2 (Se : AA : nia) stoichiometry with coordination number 6. The structures of products are studied by FT-IR, Raman and UV-Vis spectra, XRD, SEM/TEM, and TG/DTG. Conductance of the complexes in DMSO indicates their non-electrolytic nature. The complexes demonstrate antioxidant activity with potent scavenging property.

New hydrazonoyl chloride derivatives were prepared and characterized. Their VO(II) complexes were isolated after adjusting reaction medium to slightly basic by 0.5 g acetate. Neutral tridentate mode is a general coordination feature of ligands towards binuclear VO(II) atoms. Square pyramidal is a proposed configuration for all complexes. XRD and SEM analysis offer an assertion about the presence of all compounds excellently in nano-scale for well crystals. TGA and DTA analysis reflect low thermal stability for crystals occluded with water molecules as well as kinetic parameters clarify rigidity of coordination spheres. Molecular modeling using Gaussian09 software was implemented through DFT/B3LYP method by definite base sets. The best configurations were extracted and essential parameters were calculated over visualized structures. Log P was calculated for all hydrazonoyl derivatives and offering distinguish biological feature of HL3. Docking process was executed using AutoDock tools 4.2 over 1sm3, 4uy9 and 5j6a protein receptors (breast, colon and liver cancers, respectively) beside 2ki2 for DNA. This study was concerned to make matching with biological investigation intended in the study. The best interaction was recorded with 1sm3 and 2ki2 receptors. Antitumor activity was screened for all compounds by a comparative view over breast, colon and liver carcinoma cell lines. IC50 values represent promising efficiency of most tested compounds against breast, colon and liver carcinoma cell lines. The binding efficiency of ligands towards CT-DNA was tested. Binding constant (Kb) values are in agreement with electron drawing character for p-substituent which offer high Kb values. Also variable Hammett's relations were drawn.

New azodye ligand (H2L) and its relative Cr(III)-, Mn(II)-, Fe(III)-, Co(II)-, Ni(II)-, Cu(II)-, Zn(II)- and Cd(II)-nanosized complexes were prepared. A new synthesized compounds were characterized using spectral (mass, IR, UV–Vis, XRD, and ESR) and analytical (elemental, molar conductance, thermal and magnetic moment measurements) tools. Infrared spectra showed that the ligand behaves as a monobasic bidentate, coordinating with central atoms through carbonyl oxygen and α-hydroxyl group. The geometrical structures of Cr(III) and Fe(III) complexes were found to be in octahedral configuration, whereas Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes have tetrahedral forms. XRD patterns reflect an amorphous appearance of all investigated complexes. TEM images showed nanosized particles and identical distribution over the complex surface. Molecular modeling for the drug ligand and its metal ion complexes were performed using Gaussian09 program to assert on their structural formulae. Some essential parameters were extracted using HOMO and LUMO energies. AutoDock tools 4.2 was used to simulate the interaction process with infected cell proteins to expect the experimental pathway. The inhibition activity of drug ligand and its metal ion complexes was evaluated towards different types of bacteria and fungi through in vitro antimicrobial activities. The antitumor activities of all compounds are straightened towards human liver carcinoma (HEPG2) cell lines. Fe(III) and Co(II) complexes exhibited IC50 of 2.90 and 4.23 µg mL−1, respectively, which means they are more potent anticancer drug than the standard (doxorubicin, IC50 = 4.73 µg mL−1). Therefore, the two complexes may consider promising anticancer drugs.

New nano-sized mono and homo bi-nuclear Ni(II), Co(II), Mn(II), Hg(II), Cd(II) and Zn(II) complexes with 4-[(2-hydroxybenzylidene)amino]- N -(1,3-thiazol-2-yl)benzenesulfonamide (H 2 L) were synthesized by solid-solid reaction at room temperature. The complexes were structurally characterized using MS, FT-IR, UV–Vis, ESR, 1 H and 13 C NMR, spectra, thermal analyses, X-ray powder diffraction, SEM, conductance and magnetic measurements. FT-IR and NMR studies denoted that H 2 L coordinates to the metallic centers in a di-basic tetra-dentate mode using both the Schiff base center and the sulfonamide part. UV–Vis, ESR spectra and thermo-gravimetric analysis revealed that whole complexes attain tetrahedral geometry. Coats-Redfern method was applied in calculating the activation thermo-kinetic parameters ( E* , ∆ H* , ∆ S* , and ∆ G* ) for the diverse thermal decomposition stages from TGA curves. The data obtained from XRD and SEM images unequivocally asserted the nano-sized metal chelates. The inspected structures were propped using 3-D molecular modeling of some complexes employing molecular mechanics (MM +) and semi-empirical molecular orbital calculations (PM3). The recently inspected compounds were scrutinized for antimicrobial activities towards assorted species of bacteria and fungi. Also, the anticancer efficiency versus human liver Carcinoma cell line ( HEPG2 ) was examined. The results are very promising for their enforcements in therapeutic uses.

A new series of drug complexes from sulfa was prepared using Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Pt(II) ions. The isolated complexes are deliberately illustrated using spectral, thermal and different theoretical tools. The bidentate mode of coordination is proposed with all complexes. The octahedral configuration is the main structural formula proposed except d8 systems. Significant parameters derived from spectra were deducted to assert on the proposed configurations. XRD and TEM tools display a great conformity in-between for proposing the nano-crystallite sizes of all investigated compounds. Implementing Gaussian 09 program for structural formulas used to obtain the optimized forms. Applying DFT/B3LYP method, the frontier energy gaps were calculated and other important theoretical parameters. Utilizing molecular docking by AutoDock tools used to explain the experimental behavior of organic compounds toward the microorganisms from theoretical visualization. The docked complexes for 4ynu, 4d7h, 1zap, 1ecl, 3e5a, 1y0k and 1bqb protein receptors were investigated and the different energies were calculated. Pt(II), Zn(II) and Cu(II) complexes display significant inhibition for all microorganisms used in biological investigation. Moreover, the IC50 calculated represent the distinguish priority of Ni(II) and Co(II) complexes in overcoming liver cancer.

A synthesized aurintricarboxylic acid (ATA) complex was deliberately investigated. Spectral, thermal, theoretical and antitumor studies are accomplished in this study. Elaborated electronic and EPR considerations are introducing parameters support the structural discussion of complexes. Octahedral geometry is proposed for all complexes except VO(II) is a square-pyramidal configuration. Molecular modeling utilizing Gaussian 09 program (HF/DFT) was used to verify the mode of bonding through the optimized geometries as well as essential quantum parameters were calculated using frontier energies (E HOMO & E LUMO). The soft character of the complexes may expect their excellent biological feature. The molecular docking computational achievement displays distinguished bounds of ATA drug with human colorectal carcinoma and human hepatic carcinoma. However, the interaction with human breast carcinoma receptor is completely absent. This behavior may clarify the antitumor activity of the complexes under investigation. The experimental work was supported with docking for carcinoma receptors used experimentally. VO(II) complex displays distinguished inhibition activity toward human carcinoma used. This is pointed to the other important use for ATA drug complexes exceeding the antibacterial field.

New Ca(II) and Mg(II) complexes were prepared from kinetin hormone at slightly basic medium. The isolated complexes were characterized by analytical and spectral (IR, Raman & 1H NMR) techniques to reach the most fitted chemical formulae. So simple molar ratio was suggested (1M:1L), which corresponds to lower molecular weights. According to spectral data, neutral bidentate mode of bonding was proposed for kinetin ligand, through N7and N10 donors. DFT method under valence double-zeta basis set in Gaussian 09, the compounds were optimized and their computational files were exported. Moreover, Fukui indices were also calculated by Materials Studio package, to extract global softness and electrophilicity features. All exported physical indexes as well as electrostatic potential maps, assert on mode of bonding and reflect the superiority of complexes in their features, specifically Mg(II) complex. Unit-cell for the tested compounds were drawn to put a simple view about their packing system within the crystal. In-silico assay was performed by drug-likeness software and Molecular Operating Environmental module. Drug-likeness parameters represent distinguish characteristics of kinetin and the two complexes at all. MOE-docking approach was performed towards co-crystal proteins as 1D8M, 1UKM and 5CJ8 that belong to collagen-inhibitors as well as 2UY5 as kinetin-protein itself. Potential interaction validity excreted data and patterns that clarify the excellent role of Mg(II) complex in controlling collagen-inhibitors. A promising future may be expected strongly for anti-aging cosmetic role of such kinetin-complex.

A series of new homo-binuclear nano Mn(II), Fe(III), Co(II), Ni(II), and Cu(II) complexes were synthesized using a Schiff base ligand derived by condensation of p-phenylenediamine with 2-hydroxy-1-naphthaldehyde. The prepared complexes were characterized using elemental, thermal analyses, FTIR, 1HNMR, 13CNMR, UV–Vis, XRD, SEM, molar conductance, and magnetic moment measurements. FTIR spectral studies revealed the interaction of the ligand as bi-negative tetra-dentate towards Mn(II) and Fe(III) atoms, whereas the ligand molecule coordinates in neutral tetra-dentate mode towards Co(II), Ni(II), and Cu(II) ions. The geometries proposed are mainly octahedral configuration surrounds the central atoms referring to the electronic spectral data and magnetic measurements. The calculations abstracted from XRD patterns propose the nano-sized complexes. The SEM images show the nano-sized appearance of the particles except for the Ni(II)-complex. Thermo-gravimetric analysis was used to ensure the nature of the presence of solvent molecules attaching to the complexes. Molecular modeling was performed to assert the structural formula proposed for the ligand and some of its complexes. Also, drug-likeness was theoretically estimated to display the probable biological activity of the free ligand through a theoretical comparison with known drugs.

A series of ciproH antibiotic drug complexes was prepared. The chosen metal ions have a great history in the medicinal field, which may introduce a sensitive antibiotic appearance in comparing with the free ciproH drug. All the prepared complexes are discussed based on spectral (IR, 1H NMR, 13C NMR, UV-vis, ESR, X-ray, and SEM), thermal, and analytical data. The ligand coordinates through its zwitterionic form as bidentate mode through COO− and C=O groups. The octahedral stereo structure was proposed for Cu(II), Zn(II), and Pt(IV) complexes, square planar with Pd(II) and Pt(II) complexes, and square-pyramidal with VO(II). The amorphous nature was proposed for all investigated complexes based on the X-ray diffraction patterns although, the nanocrystalline appearance of starting ligand. Thermogravimetric analysis is also used to support the presence or absence of solvent molecules conjugated with the complexes isolated physically or chemically. Applying Chem-office program, a suitable modeling structure of ...

Two sulfadiazine azo-azomethine dyes containing two active coordination centers and their bi-homonuclear UO_2(II)-complexes were synthesized for potential chemotherapeutic use. The ligands were prepared, starting from the coupling of sulfadiazine dizonium salt with acetylacetone, followed by condensation with ethylenediamine and 1,6-hexanediamine (HL^I and HL^{II}) using a modified literature procedure. The structures of the ligands and their UO_2(II)-complexes were elucidated by conventional and thermal gravimetric analyses, molar conductivity, magnetic susceptibility, and IR, UV-Vis, ^1H NMR, and mass spectra. The analytical and spectral data supported the binuclear formulation of the complexes with a 2:1 metal to ligand ratio and octahedral geometry. The molar conductance values of the UO_2(II)-complexes revealed their nonionic character. The ligands and their complexes were screened for their antibacterial activities towards the gram-positive Staphylococcus aureus} and the gram-negativeEscherichia coli, as well as their antifungal activities against Aspergillus niger and Candida albicans, in order to assess their antimicrobial potential. The results showed that metallization increases antimicrobial activity compared with the free ligands.

LiMn2O4 is an attractive candidate cathode material for Li-ion rechargeable batteries, but it suffers from severe capacity fading, especially at higher temperature (55 °C) during charging/discharging processes. Recently, many attempts have been made to synthesize modified LiMn2O4. In this work, a new study on the synthesis of pure and U4+-doped nano lithium manganese oxide [LiMn2−x U x O4, (x = 0:00, 0.01, 0.03)] via solid-state method was introduced. The synthesized LiMn1:97U0:03O4 was irradiated by γ-radiation (10 and 30 kGy). The green samples and the resulting spinel products were characterized using thermogravimetric and differential thermal analysis (TG/DTA), X-ray diffraction (XRD), infrared (IR), and scanning electron microscopy (SEM) measurements. XRD and SEM studies revealed nano-sized particles in all prepared samples. Direct-current (DC) electrical conductivity measurements indicated that these samples are semiconductors and the activation energies decrease with increasing rare-earth U4+ content and γ-irradiation. ΔE a equals to 0.304 eV for LiMn1:99U0:01O4, ΔE a is 0.282 eV for LiMn1:97U0:03O4 and decreases to ΔE a = 0:262 eV for γ-irradiated LiMn1:97U0:03O4 nano spinel. The data obtained for the investigated samples increase their attractiveness in modern electronic technology.

New synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes derived from multi-donor ligand is reported. Structural and molecular formulae of all isolated complexes were established. Bi-negative hexa-dentate mode of ligand was proposed for the two central atoms in all complexes. Infrared, UV–visible, magnetic moments, electron paramagnetic resonance, thermogravimetric analysis and elemental analysis were used to build all structural formulae. X-ray diffraction and scanning electron microscopy were used to determine the morphological features of the compounds and to compute particle sizes. Theoretical computations were implemented to support the proposed formulae. Kinetic study was executed over suitable stages to clarify the comparative stabilities. The DFT/B3LYP method, using the Gaussian 09 program, was utilized for optimizing the distribution of atoms over all compounds except the UO22+ complex. This exclusion refers to an inability to find a suitable method. Significant parameters were estimated using frontier energies (highest occupied and lowest unoccupied molecular orbitals) and data log file. A quantitative structure–activity relationship study applying HyperChem was executed for the organic compound tautomer forms to give a significant view about their biological character. AutoDock tools 4.2 were used to investigate the biological trend of organic compounds (keto and enol) against three types of proteins. The types were chosen related to in vitro investigation: breast, prostate and liver carcinoma proteins. IC50 values indicated insignificant inhibition activity towards all carcinoma cell lines under investigation, except for the Hg(II) complex which displayed distinct activity against breast carcinoma compared with reference drug (doxorubicin).