Study of the reaction mechanism of the copper chelate with DGEBA using DSC

The reaction mechanism of metal-containing and complex compound with epoxy oligomer of diglycidyl ether of bisphenol A (DGEBA) was studied using dynamic DSC technique. It is shown that cure reaction of the epoxy oligomers with copper acetate proceeds at two stages: through coordination of cation with the epoxy group, and through ionic polymerization at high temperatures. Mechanism of curing of DGEBA with copper chelate depends on equilibrium process of dissociation of the chelate which, in turn, depends not only on temperature of curing but also on concentration of the hardener. At the dissociation temperature of the hardener, polymerization proceeds according to ionic mechanism. Hardening of the epoxy oligomers due to interaction of epoxy groups with unconnected amine groups predominate at higher temperatures or at higher concentrations of the hardener. At low temperatures and small concentrations of the hardener, polymerization proceeds according to catalytic ionic mechanism. This revised version was published online in July 2006 with corrections to the Cover Date.     

Synthesis and characterization of controlled drug release carriers based on functionalized amphiphilic block copolymers and super‐paramagnetic iron oxide nanoparticles

In this study, synthesis and characterization of magnetic nanocarriers are reported for drug delivery based on the amphiphilic di‐block and tri‐block copolymers of poly(ethylene glycol) (PEG) and poly(ε‐caprolactone) (PCL) with surface modified super‐paramagnetite Fe₃O₄ nanoparticles (magnetic nanoparticles (MNPs)). The synthesized block copolymers (methoxy poly(ethylene glycol) (mPEG)–PCL and PCL–PEG–PCL) were characterized by Fourier transform infrared (FT‐IR), ¹H nuclear magnetic resonance (1H NMR), gel permeation chromatography (GPC), scanning electron microscopy (SEM), and differential scanning calorimetry (DSC), and their properties such as critical micelle concentration, hydrophilicity to lipophilicity balance, and hydrolytic degradation were investigated. The block copolymers were functionalized with terminal azide groups (mPEG–PCL(N₃) and (N₃)PCL–PEG–PCL(N₃)), and magnetic Fe₃O₄ nanoparticles were surface modified with poly(acrylic acid) (PAA) and propargyl alcohol (MNP–PAA–C≡CH). Magnetic nanocarriers were synthesized by click reaction between azide‐terminated block copolymers and MNP–PAA–C≡CH and characterized by FT‐IR, thermogravimetric analysis (TGA), dynamic light scattering (DLS), vibrating sample magnetometer (VSM), and transmission electron microscopy (TEM), and cytotoxicity was investigated by methyl thiazolyl tetrazolium assay. In vitro drug loading and release and release kinetics were investigated. Copyright © 2015 John Wiley & Sons, Ltd.     

Preparation of poly(vinylalcohol)/poly(acrylamide‐co‐vinyl imidazole)/γ‐Fe2O3 semi‐IPN nanocomposite and their application for removal of heavy metal ions from water

A series of magnetic semi‐interpenetrating polymer network (semi‐IPN) hydrogels was prepared in one‐stage strategy composed of linear poly(vinyl alcohol) (PVA) chains and magnetic γ‐Fe₂O₃ nanoparticles entrapped within the cross‐linked poly(acrylamide‐co‐vinylimidazole) (poly(AAm‐co‐VI)) network. The influence of PVA, weight ratio of AAm:VI, γ‐Fe₂O₃, and MBA on the swelling properties of the obtained nanocomposite hydrogels was evaluated. The prepared magnetic semi‐IPN hydrogels were fully characterized and used as absorbent for removal of Pb(II) and Cd(II) from water. Factors that influence the metal ion adsorption such as solution pH, contact time, initial metal ion concentration, and temperature were studied in details. The experimental results were reliably described by Langmuir adsorption isotherms. The adsorption capacity of semi‐IPN nanocomposite for Pb(II) and Cd(II) were175.80 and 149.76 mg g^?1, respectively. The kinetic experimental data indicated that the chemical sorption is the rate‐determining step. According to thermodynamic studies, Pb(II) and Cd(II) adsorption on the hydrogels was endothermic and also chemical in nature. The prepared magnetic PVA/poly(AAm‐co‐VI) semi‐IPN hydrogels could be employed as efficient and low‐cost adsorbents of heavy metal ions from water. Copyright © 2016 John Wiley & Sons, Ltd.     

β‐Oxoanilides in heterocyclic synthesis: An expeditious synthesis of new polyfunctionally substituted pyridine and pyrazole derivatives

3‐Oxo‐N‐{4‐[(pyrimidin‐2‐ylamino)sulfonyl]phenyl}butanamide 3 was condensed with (DMF‐DMA) in refluxing dry dioxane to yield branched structure 4 not its linear isomeric 5 . Compound 4 readily reacted with active methylene to yield compounds 8a‐c, 14, 17 and 20 respectively. Also enaminone 4 reacted with phenyl hydrazine giving 24 and 25 . In contrast, when compound 4 reacted with hydrazine hydrate in the same experimental conditions pyrazole derivative 27 was obtained. Furthermore, condensation of anilide 3 with triethylorthoformate in refluxing acetic anhydride afforded the ethoxy methylene derivative 28 . On the other hand, compound 28 was reacted with active methylene reagents, and hydrazines to afford the products identical in all respects (mp., mixed mp., and spectral data) with those corresponding to compounds 6‐27 respectively. Similarly, compound 3 was reacted with hydrazine hydrate to afford the reaction product 29 . Also, compound 3 reacted with cyanoacetamide in refluxing ethanolic pipridine solution to yield the pyridine derivative 30 . Finally, 3 reacted with hydroxylamine hydrochloride in refluxing ethanol/sodium acetate solution to yield the acyclic oxime derivative 31 .     

Biological synthesis and characterization of gold nanoparticles using Verbascum speciosum Schrad. and cytotoxicity properties toward HepG2 cancer cell line

Research on Chemical Intermediates - Gold nanoparticles (AuNPs) are considered as one of the best modes of drug releasing plans for the treatment of various diseases. AuNPs have different...     

Receptor-Based Pharmacophore Modeling in the Search for Natural Products for COVID-19 Mpro

Considering the urgency of the COVID-19 pandemic, we developed a receptor-based pharmacophore model for identifying FDA-approved drugs and hits from natural products. The COVID-19 main protease (M^pro) was selected for the development of the pharmacophore model. The model consisted of a hydrogen bond acceptor, donor, and hydrophobic features. These features demonstrated good corroboration with a previously reported model that was used to validate the present model, showing an RMSD value of 0.32. The virtual screening was carried out using the ZINC database. A set of 208,000 hits was extracted and filtered using the ligand pharmacophore mapping, applying the lead-like properties. Lipinski’s filter and the fit value filter were used to minimize hits to the top 2000. Simultaneous docking was carried out for 200 hits for natural drugs belonging to the FDA-approved drug database. The top 28 hits from these experiments, with promising predicted pharmacodynamic and pharmacokinetic properties, are reported here. To optimize these hits as M^pro inhibitors and potential treatment options for COVID-19, bench work investigations are needed.     

Synthesis, characterization and antimicrobial activity of new 1,2,3-selenadiazoles

The commercially available aromatic polyketones 1a-d were utilized for the synthesis of the multi-arm1,2,3-selenadiazole derivatives 3a-d. The preparation starts with the reaction between compounds 1a-d and p-toluenesulfonyl hydrazide to give the corresponding tosylhydrazones 2a-d. Subsequent reaction with selenium dioxide leads to regiospecific ring closure of the tosylhydrazones to give the target multi-arm 1,2,3-selenadiazole derivatives in high yield. A 1,2,3-selenadiazole derivative 3e containing an epoxide ring was also prepared. The structures of all the synthesized compounds were confirmed on the basis of spectral and analytical data. The compounds were screened in vitro for their antimicrobial activity against various pathogenic bacterial and Candida strains obtained from King Abdullah Hospital in Irbid -Jordan. Compounds 3a, 3c and 3e were found to be highly active against all the selected pathogens. Compound 3e showed an inhibition zone of 13 mm against the highly resistant P. aruginosa.     

Convection-dominated melting of phase change material in partially heated cavity: lattice Boltzmann study

Heat transfer and fluid flow processes of natural convection melting of a phase change material are simulated numerically inside a partially heated square cavity. The momentum and energy equations are solved by using enthalpy-based lattice Boltzmann method combined with multi distribution function model. In this communication, the dependence of liquid fraction, temperatures of vertical nodes and average Nusselt number on the positions of heated plates is investigated quantitatively.     

Thermal gradient effect on the free vibration of a cardioid cross-section cylindrical shell

For the first time, a new cross-section profile and efficient method are developed for the vibration analysis of isotropic and orthotropic cylindrical shells having circumferentially varying profile of a cardioid cross-section expressed as an arbitrary function, under thermal gradient effect. The governing equations of orthotropic cylindrical shells with varying thermal gradient around its circumference are derived as a boundary-value problem and solved numerically as an initial-value problem, based on the framework of Flügge's shell theory, transfer matrix approach and Romberg integration method. As a semi-analytical procedure, the trigonometric functions are used with Fourier's approach to approximate the solution in the longitudinal direction and also to reduce the two-dimensional problem to one-dimensional one. The thermal gradient is assumed to arise due to the variation of Young's moduli and shear modulus, along the circumferential direction of the shell. The results are obtained to indicate the effects of cardioid cross-section on the natural frequencies and corresponding mode shapes in the thermal environment as well as the sensitivity of the vibration behavior to the thermal gradient ratio and the orthotropy of the shell is also investigated for different types of vibration modes. In general, close agreement between the obtained results and those of other researchers has been found.     

Anticancer Effects of the Corchorus olitorius Aqueous Extract and Its Bioactive Compounds on Human Cancer Cell Lines

Corchorus olitorius is a common, leafy vegetable locally known as “Saluyot” in the Philippines. Several studies have reported on its various pharmacological properties, such as antioxidant, anti-inflammatory, analgesic, and anticancer properties. However, little is known about its effects on angiogenesis. This study aimed to evaluate the anticancer properties, such as the antiproliferative, anti-angiogenic, and antitumor activities, of the C. olitorius aqueous extract (CO) and its bioactive compounds, chlorogenic acid (CGA) and isoquercetin (IQ), against human melanoma (A-375), gastric cancer (AGS), and pancreatic cancer (SUIT-2), using in vitro and in ovo biological assays. The detection and quantification of CGA and IQ in CO were achieved using LC-MS/MS analysis. The antiproliferative, anti-angiogenic, and antitumor activities of CO, CGA, and IQ against A-375, AGS, and SUIT-2 cancer cell lines were evaluated using MTT and CAM assays. CGA and IQ were confirmed to be present in CO. CO, CGA, and IQ significantly inhibited the proliferation of A-375, AGS, and SUIT-2 cancer cells in a dose-dependent manner after 48 h of treatment. Tumor angiogenesis (hemoglobin levels) of A-375 and AGS tumors was significantly inhibited by CO, CGA, IQ, and a CGA–IQ combination. The growth of implanted A-375 and AGS tumors was significantly reduced by CO, CGA, IQ, and a CGA–IQ combination, as measured in tumor weight. Our investigation provides new evidence to show that CO has promising anticancer effects on various types of human cancer cells. CO and its compounds are potential nutraceutical products that could be used for cancer treatment.