DNA Interaction and Biological Activities of Heteroleptic Palladium (II) Complexes

The manuscript describes the binding of DNA as well as biological studies of some mixed ligand dithiocarbamate Palladium (II) complexes (1-5). The observed compounds are of general formulae [PdCl(DT)(PR3)]. The dithiocarbamate “DT” and “PR3” groups are varied among the studied complexes as DT = bis[(2-methoxyethyl) dithiocarbamate)] (1 and 2), dibutyl dithiocarbamate (4 and 5), bis[(2-ethyl) hexyl dithiocarbamate)] (3); PR3 = triphenyl phosphine (1), benzy diphenyl phosphine (2), diphenyl-tert-butyl phpsphine (3), diphenyl-p-tolyl phosphine (4) and diphenyl-2-methoxy phenyl phosphine (5). The synthesized complexes were screened for DNA binding study via (UV Visible spectrophotometry and Viscometery) and biological activities such as anti-bacterial and anti-fungal, Molinspiration calculations and antioxidant potencies stimulated by hydrogen peroxide in human blood lymphocytes. In case of drug DNA interaction, complexes showed some sort of interaction with DNA solution. Almost all the complexes exhibited moderate antifungal and antibacterial behavior (against Gram positive and negative bacterial strains). The Molinspiration calculation study revealed that the said Pd (II) mixed complexes are biologically significant drugs having adequate molecular properties regarding drug likeness, except the log P values of complexes 3-5 because some structural adjustments must be done for enhancement of their bioavailability and hydrophilic nature. Regarding the antioxidant potential of complexes 1, 2 and 4, the H2O2 treatment of complexes violently decreased the action of antioxidant enzymes, superoxide dismutase and catalase and enhanced the level of thiobarbituric acid-reacting substances. Under experimental conditions, we conclude that all complexes act as anti-mutagens as they significantly suppress H2O2-induced oxidative damage at non-genotoxic concentrations.

Selective Removal of Hg2+ Ions from Water Using New Functionalized Silica Resin: Equilibrium, Thermodynamics and Kinetic Modeling Studies

In current study, the diphenylaminomethylcalix[4]arene (3) was synthesized and immobilized onto silica surface to prepare a selective, regenerable and stable resin-4. The synthesized resin-4 has been characterized by FT-IR spectroscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy (EDX) and Brunauer-Emmett-Teller (BET) techniques. To check the adsorption capacity of resin-4, the batch and column adsorption methodology were applied and it has observed that the resin-4 was selectively removed Hg2+ ions under the optimized parameters. The maximum adsorption capacity was obtained at pH 9 using 25 mg/L of resin-4. Under the optimal conditions, different equilibrium, kinetic and thermodynamic models were applied to experimental data. The results show that adsorption mechanism is chemical in nature following Langmuir model with good correlation coefficient (R2=0.999) and having 712.098 (mmol/g) adsorption capacity. The energy of calculated from D-R model suggests the ion exchange nature of the adsorption phenomenon. Dynamic adsorption experiments were conducted using Thomas model. The maximum solid phase concentration (qo) was 7.5 and rate constant was found to be 0.176 with (R2=0.938) for Hg2+ ions. The kinetic study describes that the adsorption mechanism follows pseudo second order (R2=0.999). The thermodynamic parameters such as ∆H (0.032 KJ/mol) and ∆S (0.127 KJ/mol /K) and ∆G (-5.747,-6.306, -7.027 KJ/mol) shows that the adsorption of Hg2+ ion is endothermic and spontaneous. The reusability of resin-4 was also checked and it has observed that the after 15 cycle only 1.2 % adsorption reduces. Moreover, the resin-4 was applied on real wastewater samples obtained from local industrial zone of Karachi, Sindh-Pakistan.

Spatial Structure of the Acth-(6-9)-PGP Molecule

The spatial structure of ACTH-(6-9)-PGP molecule has been investigated using theoretical conformational analysis method. Amino acid sequence of the N-terminal pentapeptide fragment of His-Phe-Arg-Trp-Pro of this molecule conforms to the fragment 6-9 of ACTH hormone. Calculations of conformational states of this molecule are carried out regarding nonvalent, electrostatic and torsional interactions and the energy of hydrogen bonds. The spatial structure of the His-Phe-Arg-Trp-Pro-Gly-Pro molecule was estimated on the low–energy conformations of the N-terminal tetrapeptide fragment His-Phe-Arg-Trp and C-terminal tripeptide fragment Pro-Gly-Pro of this molecule. It is shown that the spatial structure of heptapeptide molecule can be presented by 11 low-energy forms of the main chain. The low–energy conformations of this molecule, the values of dihedral angles of the backbone and side chains of the amino acid residues were founded and the energies of intra- and inter-residual interactions were determined.

Functionalization of Cellulose Paper by Coating Nano Metal-Organic Frameworks for Use as Photochromic Material

The cellulose paper-based functional materials modified by Zn-NDI and Cu-NDI were prepared by the coating method. The chemical structures were characterized by FTIR, XRD, UV-vis and SEM, and the photochromic properties of the composite functional materials were studied. The results showed that Zn-NDI and Cu-NDI were successfully prepared and retained on the surface of copy paper, the wavelength of photochromic reaction is between 300-400 nm of MOFs materials. Optical analysis confirmed that the NDI/paper, Zn-NDI/paper and Cu-NDI/paper changed from tan to wheat, light green to olive, and dark tan to brown after 60 seconds of exposure to hernia light irradiations, the MOFs coated paper returned to its original color when it was placed in the dark for 4 hours. The above results indicated that the prepared Zn-NDI and Cu-NDI coated paper composites exhibited excellent photochromic ability and had potential applications in the field of anti-counterfeiting packaging materials.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

Mesoporous Silica Nanoparticles Supported Atomically Precise Palladium Nanoclusters Catalyzed Aerobic Oxidation of Alcohols in Water

The first mesoporous silica nanoparticles (MSNs) supported atomically precise palladium nanoclusters catalyzed alcohol oxidation reactions in water have been achieved. The catalysts was synthesized with simple impregnation method and well characterized by TEM, FT-IR, XPS anddiffuse reflectance optical spectrum and the results proved that the Pd nanoclustersimmobilized into the pores of MSNs.The as-prepared catalyst show excellent activity for the alcohol oxidation reactions with high yield under extremely mild aqueous conditions utilizes 1 atmosphere of molecular oxygen as sole oxidant. The features of clean system, gram-scale oxidation and easy recovery catalyst make this method cost effectively and environmentally benign.

Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

Manganese Schiff Base Immobilized on Graphene Oxide Complex and Its Catalysis for Epoxidation of Styrene

Immobilization of metal complexes on solid supports is an efficient approach to circumvent the drawbacks of homogeneous catalysis. In this paper, using graphene oxide as carrier, manganese Schiff base supported on graphene oxide (Salen Mn-GO) was prepared through aminosilane covalent modification as well as salicylaldehyde condensation and coordination reaction. The structures and properties of the composite were examined by FT-IR, XRD, XPS, TEM, TG techniques, and the catalytic performance of Salen Mn-GO in styrene epoxidation was explored. The effects of catalyst and styrene amount as well as that of reaction time on the performance of the catalyst were investigated. The results showed that Salen Mn-GO has excellent catalytic activity and reusability for epoxidation of styrene in the presence of hydrogen peroxide. Finally, the mechanism of styrene epoxidation catalyzed by Salen Mn-GO has been preliminarily discussed.

Synthesis and Characterization of Sm-Ho-CeO2 Compounds Produced by Different Synthesis Methods

The most important part of a solid oxide fuel cell is the ceramic electrolyte. In this study, cerium oxide (CeO2) was used as the ceramic electrolyte, and different dopant types were used to increase total conductivity. In this study, the most commonly used Sm, and the less frequently used Ho elements were doped simultaneously. As a result, the effect of dope and different synthesis methods on electrolyte properties was evaluated. Three rates were studied with the total amount of Sm-Ho being 20%. The effect of the dopant types on conductivity with critical radius effect was investigated. These dope types were placed in a CeO2 crystal lattice by using the sol-gel and hydrothermal methods. After synthesis, the stable phase was obtained at room temperature. X-ray powder diffraction (XRD) was used for phase determination. The thermogravimetry (TG) determined mass change. Scanning electron microscopy (SEM) was used in the analysis of surface morphology. Total conductivity measurements were measured by the four-probe dc method. After synthesis processes, cubic compounds were obtained. The total conductivity values of the cubic phases samples obtained by two different synthesis methods were compared. The highest conductivity was observed in the sol-gel compounds. The highest electrical conductivity Ce0.80Sm0.10Ho0.10O2 system sol- gel; 6.92x10-3(Ωcm)1- at 655 oC. It was found that the compound obtained as a result of the evaluations could be used ceramic electrolyte application.

Preparation of Poly(aniline-co-phenol) and Study Its Properties and Its Polymerization Kinetics Using Two Methods: UV-Vis and HPLC

The co-polymerization of polyaniline is one of the most important methods used to improve the electrical activity and thermal stability of polyaniline. Previously, electrochemical co-polymerization of phenol and aniline was performed on 304 stainless steel anodes. In this study, we present the co-polymerization of aniline and phenol chemically at laboratory temperature in an acidic medium with ammonium pyrosulfate as an oxidant. The Scanning Electron Microscopy (SEM) analysis of poly(aniline-co-phenol) sample shows a rough (non-smooth) surface with crystalline particles with microscopic diameters. We characterized the prepared polymer with DSC, DTA, and thermos gravimetric analysis (TGA). We found that the thermal decomposition of poly(aniline-co-phenol) was on six steps. The glass transition temperature of the co-polymer (Tg) was found at 863.89 and#176;C and the melting transition temperature was observed at 877.80 and#176;C. We studied the kinetics of Poly(aniline-co-phenol) using two methods: UV-Vis, HPLC. Then we determined the reaction order. It was found that the reaction was the zero-order reaction (n=0) in both previous two methods.