Adsorptive Removal of Cd,Cu, Ni and Mn from Environmental Samples Using Fe3O4-Zro2@APS Nanocomposite: Kinetic and Equilibrium Isotherm Studies

In this study, Fe₃O₄-ZrO₂ functionalized with 3-aminopropyltriethoxysilane (Fe₃O₄-ZrO₂@APS) nanocomposite was investigated as a nanoadsorbent for the removal of Cd(II), Cu(II), Mn (II) and Ni(II) ions from aqueous solution and real samples in batch mode systems. The prepared magnetic nanomaterials were characterized using X-ray powder diffraction (XRD), scanning electron microscopy/energy dispersion x-ray (SEM/EDX) Fourier transform infrared spectroscopy (FTIR) and transmission electron microscopy (TEM). Factors (such as adsorbent dose and sample pH) affecting the adsorption behavior of the removal process were studied using the response surface methodology. Under optimized condition, equilibrium data obtained were fitted into the Langmuir and Freundlich isotherms and the data fitted well with Langmuir isotherms. Langmuir adsorption capacities (mg/g) were found to be 113, 111, 128, and 123 mg/g for Cd, Cu, Ni and Mn, respectively. In addition, the adsorption kinetics was analyzed using five kinetic models, pseudo-first order, pseudo-second order, intraparticle diffusion and Boyd models. The adsorbent was successfully applied for removal of Cd(II), Cu(II), Mn (II) and Ni(II) ions in wastewater samples.     

An Update on Synthesis of Coumarin Sulfonamides as Enzyme Inhibitors and Anticancer Agents

Coumarin is an important six-membered aromatic heterocyclic pharmacophore, widely distributed in natural products and synthetic molecules. The versatile and unique features of coumarin nucleus, in combination with privileged sulfonamide moiety, have enhanced the broad spectrum of biological activities. The research and development of coumarin, sulfonamide-based pharmacology, and medicinal chemistry have become active topics, and attracted the attention of medicinal chemists, pharmacists, and synthetic chemists. Coumarin sulfonamide compounds and analogs as clinical drugs have been used to cure various diseases with high therapeutic potency, which have shown their enormous development value. The diversified and wide array of biological activities such as anticancer, antibacterial, anti-fungal, antioxidant and anti-viral, etc. were displayed by diversified coumarin sulfonamides. The present systematic and comprehensive review in the current developments of synthesis and the medicinal chemistry of coumarin sulfonamide-based scaffolds give a whole range of therapeutics, especially in the field of oncology and carbonic anhydrase inhibitors. In the present review, various synthetic approaches, strategies, and methodologies involving effect of catalysts, the change of substrates, and the employment of various synthetic reaction conditions to obtain high yields is cited.     

Theoretical Development of a Novel Equation for Dynamic Spontaneous Imbibition with Variable Inlet Saturation and Interfacial Coupling Effects

In oil recovery from fractured reservoirs, dynamic spontaneous imbibition (DSI) plays an important role. Conventional equations used for characterizing dynamic spontaneous imbibition neglect the effects of the driving forces acting across the wetting and non-wetting phases which are flowing in opposite directions. Such effects, defined as interfacial coupling effects (ICE), are known to cause a decrease in the calculated flow rate in drainage processes. Moreover, none of the numerical models have considered a variable inlet saturation (S*) for DSI. A new theoretical model has been developed using generalized transport equations to describe dynamic spontaneous imbibition for immiscible two-phase flow processes. The inclusion of interfacial coupling effects provides a more accurate way to describe dynamic spontaneous imbibition. Furthermore, the addition of variable inlet saturation allows one to establish whether the inlet-face saturation (S*) increases from the initial saturation to 1−Sro, or whether it can remain constant and equal to one minus the residual saturation to the non-wetting phase (1−Sro).     

Organometallic assembling of chitosan‐Iron oxide nanoparticles with their antifungal evaluation against Rhizopus oryzae

The ever‐increasing resistance of plant microbes towards fungicides and bactericides has been causing serious threat to plant production in recent years. For the development of an effective antifungal agent, we introduce a novel hydrothermal protocol for synthesis of chitosan iron oxide nanoparticles (CH‐Fe₂O₃ NPs) using acetate buffer of low pH 5.0 for intermolecular interaction of Fe₂O₃ NPs and CH. The composite structure and elemental elucidation were carried out by using X‐ray power diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X‐ray (EDX), Transmission Electron Microscopy (TEM), Fourier Transformed Infrared Spectroscopy (FTIR) and Ultraviolet Visible Absorption Spectroscopy (UV–vis spectroscopy). Additionally, antifungal activity was evaluated both In vitro and In vivo against Rhizopus oryzae which is causing fruit rot disease of strawberry. We compared different concentrations (0.25%, 0.50%, 075% and 1%) of CH‐Fe₂O₃ NPs and 50% synthetic fungicide (Matalyxal Mancozab) to figure out suitable concentration for application in the field. XRD analysis showed a high crystalline nature of the NPs with average size of 52 nanometer (nm). SEM images revealed spherical shape with size range of 50–70 nm, whereas, TEM also revealed spherical shape, size ranging from 0 nm to 80 nm. EDX and FTIR results revealed presence of CH on surface of Fe₂O₃ NPs. The band gap measurement showed peak 317–318 nm for bare Fe₂O₃ NPs and CH‐Fe₂O₃ NPs respectively. Antifungal activity in both In vitro and In vivo significantly increased with increase in concentration. The overall results revealed high synergetic antifungal potential of organometallic CH‐Fe₂O₃ NPs against Rhizopus oryzae and suggest the use of CH‐Fe₂O₃ NPs against other Phyto‐pathological diseases due to biodegradable nature.     

Sensitivity Analysis for Dynamic Spontaneous Imbibition with Variable Inlet Saturation and Interfacial Coupling Effects

Dynamic spontaneous imbibition (DSI) plays an important role in oil reservoir characterization. Conventional equations used to characterize DSI consider neither interfacial coupling effects (ICE) nor variable inlet saturation (S*) for DSI. Yazzan et?al. (Transp Porous Media 87(1):309?C333, 2011a; 86(3):705?C717, 2011b) developed a set of equations, and a numerical solution scheme, to take into account ICE and variable S* for DSI. Based on these, a graphical user interface (GUI) simulator was built. A sensitivity analysis has been conducted to study the effect of the fluid and rock properties on DSI. The results reveal that including a variable S* has no significant impact; however, neglecting ICE results in an overestimation of the imbibition flow rate. Moreover, it is shown that the capillary and relative permeability curves determine the type of frontal advance, and that the imbibition recovery is proportional to the square root of time.     

Efficient chemoenzymatic synthesis of sialyl Tn-antigens and derivatives

An N-terminal and C-terminal truncated recombinant α2-6-sialyltransferase cloned from Photobacterium sp. JH-ISH-224, Psp2,6ST(15-501)-His(6), was shown to be an efficient catalyst for one-pot three-enzyme synthesis of sialyl Tn (STn) antigens and derivatives containing natural and non-natural sialic acid forms.     

Synthesis and Reactivity of Mono‐, Di‐, and,Triiron Selenocarboxylate Complexes

Treatment of the iron selenide (μ‐Se)[CpFe(CO)₂]₂ with one equivalent of 1, 3, 5‐C₆H₃(COCl)₃ gave the organoiron selenocarboxylate complex CpFe(CO)₂SeCO‐3, 5‐C₆H₃(COCl)₂ ( 1 ), which contains two free acid chloride groups. Complex 1 reacted with amines, thiols, and phenols to produce the corresponding amides CpFe(CO)₂SeCO‐3, 5‐C₆H₃(CONR₂)₂ ( 2 ), thioesters CpFe(CO)₂SeCO‐3, 5‐C₆H₃(COSR)₂( 3 ), and aromatic esters CpFe(CO)₂SeCO‐3, 5‐C₆H₃(CO₂Ar)₂ ( 4 ), respectively. Complex 1 was converted into the diacid CpFe(CO)₂SeCO‐3, 5‐C₆H₃(COOH)₂ ( 5 ) or the diamide CpFe(CO)₂SeCO‐3, 5‐C₆H₃(CONH₂)₂ ( 6 ) complexes by reactions with NaOH or NaNH₂, respectively. The bis(seleno)‐1, 3‐(CpFe(CO)₂SeCO)₂‐5‐C₆H₃(COCl) ( 7 ) and tris(seleno)‐carboxylate 1, 3, 5‐(CpFe(CO)₂SeCO)₃C₆H₃ ( 8 ) complexes were also prepared by controlled reaction of 1, 3, 5‐C₆H₃(COCl)₃ with the iron selenide (μ‐Se)[CpFe(CO)₂]₂. Complexes 1 – 8 were characterized by spectroscopic techniques (IR, ¹H‐NMR) and by elemental analysis as well. The X‐ray structures of CpFe(CO)₂SeCO‐3, 5‐C₆H₃(COCl)₂ ( 1 ) and CpFe(CO)₂SeCO‐3, 5‐C₆H₃(COSCH₂Ph)₂ ( 3b ) were determined.     

Pharmacophore-Based Virtual Screening,Quantum Mechanics Calculations,and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD

Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious zoonotic virus first reported into the human population in September 2012 on the Arabian Peninsula. The virus causes severe and often lethal respiratory illness in humans with an unusually high fatality rate. The N-terminal domain (NTD) of receptor-binding S1 subunit of coronavirus spike (S) proteins can recognize a variety of host protein and mediates entry into human host cells. Blocking the entry by targeting the S1-NTD of the virus can facilitate the development of effective antiviral drug candidates against the pathogen. Therefore, the study has been designed to identify effective antiviral drug candidates against the MERS-CoV by targeting S1-NTD. Initially, a structure-based pharmacophore model (SBPM) to the active site (AS) cavity of the S1-NTD has been generated, followed by pharmacophore-based virtual screening of 11,295 natural compounds. Hits generated through the pharmacophore-based virtual screening have re-ranked by molecular docking and further evaluated through the ADMET properties. The compounds with the best ADME and toxicity properties have been retrieved, and a quantum mechanical (QM) based density-functional theory (DFT) has been performed to optimize the geometry of the selected compounds. Three optimized natural compounds, namely Taiwanhomoflavone B (Amb23604132), 2,3-Dihydrohinokiflavone (Amb23604659), and Sophoricoside (Amb1153724), have exhibited substantial docking energy >−9.00 kcal/mol, where analysis of frontier molecular orbital (FMO) theory found the low chemical reactivity correspondence to the bioactivity of the compounds. Molecular dynamics (MD) simulation confirmed the stability of the selected natural compound to the binding site of the protein. Additionally, molecular mechanics generalized born surface area (MM/GBSA) predicted the good value of binding free energies (ΔG bind) of the compounds to the desired protein. Convincingly, all the results support the potentiality of the selected compounds as natural antiviral candidates against the MERS-CoV S1-NTD.     

Monitoring analytical measurements in presence of two component measurement error

Control charts are increasingly adopted by laboratories for effective monitoring of analytical processes. Analytical methods are mostly subject to two types of measurement errors, i—additive and ii—multiplicative, or proportional, error. These errors have been combined in a single model, namely the two component error model (TCME) proposed by [1]. In this study we present a comparison among the performance of three widely used location control charts, i.e. Shewhart, CUSUM and EWMA charts in presence of TCME model. This study will help quality practitioners to choose an efficient chart for the monitoring of analytical measurements.     

Two-dimensional lanthanide coordination polymer nanosheets for detection of FOX-7

Despite the recent surge of interest in two-dimensional (2D) inorganic nanosheets derived from photoactive coordination polymers of lanthanide ions having interesting optical properties, research in this area is still in its infancy. Luminescent lanthanide ions, Eu(iii) or/and Tb(iii), as well as a bis-terpyridine ligand (L), were used in this study as the building blocks for the synthesis of the archetypical layered structure of coordination polymers (CPs) (L·Eu/L·Tb). 2D-nanosheets were obtained through exfoliation of the layered precursor of CPs in a suitable solvent system following a sonication-assisted strategy. These nanosheets exhibit lateral sizes on the micrometer scale (0.3–1 μm) and an ultrathin thickness of 2–6.5 nm. 1,1-Diamino-2,2-dinitroethene or FOX-7 is an insensitive high explosive; in a binder mixture, it exhibits a slightly superior detonation velocity of 8870 m s⁻¹ in comparison to RDX. The insensitive nature of FOX-7 makes it a key component for the development of low vulnerable high explosive compositions for further application in weaponry. The growing demand for FOX-7, for use as a suitable replacement of conventional explosives, is of serious concern to human security. Achieving rapid and efficient detection of this unexplored explosive is a challenging task. In the present study, the developed luminescent nanosheets were used for the first time for micromolar level detection of FOX-7 both in solution and in the solid state. A visually distinct color change of the nanosheets from red (L·Eu) and green (L·Tb) to colorless was witnessed upon UV light irradiation during the detection process. Notably, the solid-state detection technique could be exploited for developing a commercial spray kit for quick onsite screening of this important explosive.

A new class of luminescent lanthanide 2D nanosheets for detection of FOX-7.