Condensation Procedure Research Articles

Isatin-Fluorene Schiff base as potent antidiabetic agent: Synthesis, DFT calculations, Topology, in silico ADME analysis and molecular docking studies

Diabetes mellitus is a rapidly evolving planetary challenge with substantial societal, salubrity, and financial connotations. Derivatives of isatin with hydrazides, coumarin and aldehydes have proven to possess anti-diabetic activities. Hence, as a novel perspective, isatin was merged with a polycyclic aromatic compound, 2-amino fluorene to build a Schiff base compound with anti-diabetic activity. The anti-diabetic characteristics of the designed compound were scrutinised through in silico molecular docking studies. The designed compound, (Z)-3-((9H-fluoren-2-yl)imino)indolin-2-one (FII) was synthesised in the laboratory using a simple condensation procedure. NMR, HRMS, and Infrared spectral analyses did the experimental structural characterisation of FII. The theoretical investigations of FII were evaluated via density functional theory (DFT). The DFT studies provide insight into the structure, reactivity, and electronic properties of compound FII. The most stable conformation of FII was identified and confirmed by the B3LYP method. The basis set 6-31+G(d) was used for the calculations. The DFT studies include frontier molecular orbital (FMO) analysis to define the global parameters and molecular orbital energy gap, molecular electrostatic potential (MEP) map to find out the reactive sites and natural bond orbital (NBO) analysis for understanding the electron density and charge delocalisation of the title compound, FII. Topological analyses such as ELF, LOL, RDG, and QTAIM were performed to investigate the electronic bonding parameters. Additionally, UV-visible and photoluminescence spectra were performed to investigate the optical properties of FII. The biological potential of the title compound was validated by calculating the physicochemical properties using Lipinski's rule. The molecular docking of the synthesised compound, FII, has been computed using two different proteins, exhibiting inhibitory activity against the α-Glucosidase enzyme. The binding energy and ligand efficiency of both the selected proteins with the ligand molecule were also calculated.

Improvement to dynamic condensation of structural systems using an innovative virtual model reduction

Model reduction methods have primarily been used in the field of the structural dynamic analysis to reduce the computational time. However, it has progressively been extending to other engineering practices like the damage detection to extract the structural response by means of limited monitored degrees-of-freedom. This paper aims to improve the iterative dynamic condensation method, as a convenient method of the model reduction, for better assessment of the structural dynamic properties. The improvement consists of: (1) Capturing different modal frequencies by applying an iterative perturbation near the frequency obtained from the static condensation. The perturbation is evaluated in a manner that there is no need to solve eigenvalue problem successively; (2) Developing virtual dynamic condensation (VDC) procedure to generalize unique reduced stiffness and mass matrices, reflecting the influence of all modes of vibration, needed for a complete dynamic analysis. Finally, the accuracy of the proposed VDC method was proved by solving three examples.

An Efficient and Magnetically Retrievable Mixed Metal Oxide Nanocatalyst for the Aqueous Media Three-Component Synthesis of Naphtho [1,2-e] [1,3] Oxazine Derivatives Under Green Conditions

Background: In recent years, the use of nanomaterials as heterogeneous catalysts has attracted much attention in organic reactions. Methods: A magnetically separable mixed metal oxide, Manganese Zinc Iron Oxide (Mn2O3/Fe3O4/ZnO) nanoparticles as nanocatalyst (Mmo@NCt) were synthesized using ultrasonic wave methods in the presence of polyethylene glycol as surfactant. In the second part of the present study, a practical procedure for the one-pot ternary condensation of aromatic aldehydes, β- naphthol, and urea in short reaction time for the synthesis of pharmaceutically interesting naphtho[ 1,2-e][1,3]oxazine derivatives using Mmo@NCt as an efficient, cost-effective and recyclable nanocatalyst under green conditions has been developed. Results: The analysis of phase purity, magnetic structure, size, and morphology of the as-synthesized nanocatalyst was characterized by X-ray diffraction, VSM, SEM, and EDX techniques. The results of SEM imaging showed that all compounds have a spherical morphological structure with a mean diameter of 16.50 ± 3.94 nm. The structure of the products was confirmed by FT-IR, 1HNMR spectroscopy, and melting point. Conclusion: This project was designed and performed with the use of magnetic nanocatalysts as a suitable method with high efficiency a shorter time for the synthesis of naphthoxazinones heterocyclic compounds due to the medicinal importance of water as a green solvent.

Synthesis and Application of Salicylhydrazone Probes with High Selectivity for Rapid Detection of Cu2.

Using the aldehyde amine condensation procedure and the triphenylamine group as the skeleton structure, the new triphenylamine-aromatic aldehyde-succinylhydrazone probe molecule DHBYMH was created. A newly created acylhydrazone probe was structurally characterized by mass spectrometry (MS), NMR, and infrared spectroscopy (FTIR). Fluorescence and UV spectroscopy were used to examine DHBYMH's sensing capabilities for metal ions. Notably, DHBYMH achieved a detection limit of 1.62 × 10-7 M by demonstrating exceptional selectivity and sensitivity towards Cu2+ ions in an optimum sample solvent system (DMSO/H2O, (v/v = 7/3); pH = 7.0; cysteine (Cys) concentration: 1 × 10-4 M). NMR titration, high-resolution mass spectrometry analysis, and DFT computation were used to clarify the response mechanism. Ultimately, predicated on DHBYMH's reversible identification of Cu2+ ions in the presence of EDTA, a molecular logic gate was successfully designed.

Synthesis, structure determination, molecular interaction, optical, thermal and anticancer activity studies, pharmacokinetic evaluation, and in-silico analysis of monocarbonyl curcumin derivative: An approach to drug discovery

Overseeing the diverse pharmacological traits of curcumin, a novel monocarbonyl based curcumin derivative (1-(4-ethylbenzoyl)-3, 5-bis ((E)-4-methoxybenzylidene) piperidin-4-one) [EMBP] was synthesized by Claisen-Schmidt condensation and Schotten-Baumann reaction procedures, and diffraction quality crystal was obtained by slow evaporation method. Geometrical parameters were calculated for the grown crystal by using the SCXRD technique. The non-covalent interactions like CH∙∙∙π, π∙∙∙π were visualized by Hirshfeld surfaces analysis. The contribution of various interactions towards the total Hirshfeld surface has been quantified by 2D fingerprint plot. The synthesized material is characterized for various optical and spectral properties through NMR, FT-Raman, FT-IR, UV–Vis, and PL spectra. The thermal stability and melting point of the material have been examined by TG/DTA analysis. The cytotoxic effect on the normal cell line HEK-293 was evaluated, and found that the compound is highly toxic. Anticancer activity on MCF-7 cell line of the compound was assessed and found to exhibit exceptional efficacy against cancerous cells. Results of molecular docking studies and evaluated ADMET properties clearly demonstrate that the synthesized material can be proposed as a promising medication for treating breast cancer but after an extensive biological and pharmaceutical research.

Boosted antibacterial efficacy: Di and triorganotin complexes via 2-[(2,3-dimethylphenyl)amino]benzoic acid

Using appropriate organotin chloride salts and a ligand called 2-[(2,3-dimethylphenyl) amino] benzoic acid (DMPAB), a condensation procedure produced novel complexes such as triphenyltin, dimethyl, diphenyl, and dibutyl-tin. For difficult identification, a variety of analytical methods were used, including elemental analysis, carbon and proton magnetic resonance, and infrared spectra. The agar ditch method was used to assess the antibacterial effectiveness against Staphylococcus aureus and Escherichia coli. When compared to the molecule generated from the ligand, the complexes showed more inhibitory action. Among the complexes tested, the dimethyltin carboxylate complex showed the strongest antibacterial action against Staphylococcus aureus and Escherichia coli.
 KEY WORDS: Complexes, Antibacterial properties, Condensation process, Agar Ditch, Staphylococcus aureus and Escherichia coli
 Bull. Chem. Soc. Ethiop. 2024, 38(3), 647-655. 
 DOI: https://dx.doi.org/10.4314/bcse.v38i3.8

The life experiences of living alone among Indonesia dwelling widowed women: A phenomenological study

In this study, the researchers aimed to understand the life experience of older widowed women living alone. Employing a phenomenological approach, we interviewed 15 older women (age 62 to 95) living alone at homes in two villages in Central Java. Through systematic text condensation procedure, we identified five themes: (1) negative feelings at times, (2) getting used to living alone, (3) needing help to support independent living, (4) coping toward negative feelings, (5) attachment to the original house. We depicted the struggles of older women living alone in their homes. Despite the coping strategies they have developed over time, older women needed help during hard times, especially when getting sick. Families and neighbors were the main resources to maintain their independent living. Improving the home environment to increase suitability for aging residents and providing a support system are the options that best fit the needs and values the older women believed.

Incompatible-mode geometrically non-linear finite element for micropolar elasticity

In this work a new three-dimensional geometrically non-linear hexahedral micropolar finite element enhanced with incompatible modes is presented. The analytical model is expressed in terms of Biot-like stress and couple-stress tensors and corresponding Biot-like strain and curvature tensors, with a linear, elastic and isotropic constitutive law. The numerical model is derived based on the principle of virtual work, and the residual derivation together with the linearisation and static condensation procedure is given in detail. The newly developed finite element is tested against the analytical solution of the geometrically non-linear micropolar pure bending problem and the element accuracy and robustness is compared against hexahedral Lagrangian finite elements of first and second order on several numerical examples. It is shown that the newly presented element is fast convergent, more robust and more accurate than the available Lagrangian elements. Moreover, the operator split and static condensation provide for a significantly lower computational cost than standard elements.

Alkyl backbone variations in common β-diketiminate ligands and applications to N-heterocyclic silylene chemistry.

We report the extension of the common β-diketimine proligand class, RArnacnacH (HC(RCNAr)2H), where R is an alkyl group such as Et or iPr, plus Ph, and Ar is a sterically demanding aryl substituent such as Dip = 2,6-diispropylphenyl, Dep = 2,6-diethylphenyl, Mes = 2,4,6-trimethylphenyl or mesityl, Xyl = 2,6-dimethylphenyl, via one-pot condensation procedures. When a condensation reaction is carried out using the chemical dehydrating agent PPSE (polyphosphoric acid trimethylsilylester), β-diketiminate phosphorus(V) products such as (iPrMesnacnac)PO2 can also be obtained, which can be converted to the respective proligand iPrMesnacnacH via alkaline hydrolysis. The RArnacnacH proligands can be converted to their alkali metal complexes with common methods and we have found that deprotonation of iPrDipnacnacH is significantly more sluggish than that of related β-diketimines with smaller backbone alkyl groups. The basicity of the RArnacnac- anions can play a role in the success of their salt metathesis chemistry and we have prepared and structurally characterised the EtDipnacnac-derived silicon(II) compounds (EtDipnacnac)SiBr and (EtDipnacnac')Si, where EtDipnacnac' is the deprotonated variant MeCHC(NDip)CHC(NDip)Et.

Aroyl-S,N-Ketene Acetals: Luminous Renaissance of a Class of Heterocyclic Compounds.

Aroyl-S,N-ketene acetals represent a peculiar class of heterocyclic merocyanines, compounds bearing pronounced and rather short dipoles with great push-pull characteristics that define their rich properties. They are accessible via a wide array of synthetic concepts and procedures, ranging from addition-elimination and condensation procedures up to rearrangement and metal-mediated reactions. With our work from 2020, aroyl-S,N-ketene acetals have been identified as powerful and promising dyes with pronounced and vastly tunable solid-state emission and aggregation-induced emission properties. One characteristic trademark of this class of dye molecules is the level of control that could be exerted and which was thoroughly explored. Based on these results, the field was opened to extend the system to bi- and multichromophoric systems by the full toolkit of synthetic organic chemistry thus giving access to even more exciting properties and manifolded substance libraries capitalizing on the AIE properties. This review aims at outlining the reaction-based principles that allow for a swift and facile access to aroyl-S,N-ketene acetals, their methodological and structural evolution and the plethora of fluorescence and aggregation properties.

Validation of the International Classification of Functioning, Disability, and Health (ICF) core set for post-acute musculoskeletal conditions in a primary care physiotherapy setting from the perspective of patients using focus groups

Purpose To validate the comprehensive ICF core set for post-acute musculoskeletal conditions from the perspective of patients in a primary care physiotherapy setting. Materials and methods A qualitative study was conducted with patients suffering from musculoskeletal problems. A phenomenological approach based on focus groups was used to identify the most relevant aspects related to physical therapy care in their condition. The data were analyzed using a meaning condensation procedure, identifying relevant themes and concepts. The identified concepts were linked to the ICF and compared to the ICF core set for post-acute musculoskeletal conditions. Results Forty-three patients were included in eight focus groups. A total of 1281 relevant concepts were extracted and related to 156 ICF second-level entities. Entities in the ICF core set for post-acute musculoskeletal conditions were 95.7% confirmed. Eighty-nine additional second-level ICF entities were identified. Conclusions Entities in the ICF core set for post-acute musculoskeletal conditions are relevant to patients seen in primary care physical therapy units. However, there are areas of functioning related to community health care not covered by this ICF-based tool. IMPLICATIONS OF REHABILITATION An ICF-based framework is feasible for the assessment of musculoskeletal conditions. Post-acute musculoskeletal ICF core set was confirmed in patient focus groups. Additional ICF categories emerged for a primary care physical therapy setting. Community features of functioning could be addressed by a tailored ICF core set.

Coupled free vibration analysis of rotating non-uniform cantilever beams by an element-wise Ritz method using local hierarchical functions

The coupled free vibration behaviour of rotating non-uniform cantilever beams is investigated by an efficient and accurate element-wise Ritz method using Bardell’s polynomials as local hierarchical functions. Both bending-twisting and bending-extension coupling is included in the beam model. The same hierarchical set can be suitably modified to satisfy the essential boundary conditions and represent the stretching, bending and rotation of the beam. The global matrices are obtained by minimizing the Lagrangian functional. The inter-element compatibility conditions are satisfied, and a condensation procedure is used to obtain the condensed matrices for the eigenvalue problem. The procedure is validated with examples from published studies and various case studies are presented to demonstrate the accuracy and convergence of the proposed method. A parametric study is presented to show the effect of various parameters on the free vibration response of rotating non-uniform beams. The frequency veering phenomenon is observed during the study. The proposed approach provides a simple and efficient approach for analyzing the free vibrations of rotating structures such as wind turbine rotor blades, helicopter blades, propellers, and structures with strong discontinuities, especially in the preliminary design stage.

One‐step conversion of sulfate lithium into high‐purity lithium hydroxide crystals via bipolar membrane crystallization

AbstractTo date, bipolar membrane electrodialysis (BMED) is being developed as a competitive technology for waste lithium‐ion battery recovery. However, the purity and concentration of lithium hydroxide generated from a BMED plant could not meet the product criteria for ternary lithium batteries, thus requiring additional condensation, purification, evaporation, and crystallization procedures. Herein, bipolar membrane crystallization (BMC) was proposed for the one‐step conversion of sulfate lithium into high‐purity lithium hydroxide monohydrate crystals. By mediating a continuous saturated feedstock in the salt compartment, it is possible to convert Li2SO4 into 5+ mol/L LiOH at a current density higher than 500 A/m2. Therefore, this unique design allows the production of 99.9% LiOH∙H2O by taking the principle of water dissociation in the bipolar membrane and the simultaneous crystallization procedure. This proof‐of‐concept study proves the feasibility and competitiveness of the BMC for waste lithium recovery by abandoning the condensation and evaporation procedures.

An Improved Dynamic Condensation Approach

It is difficult to determine natural frequencies and modal shapes of a Dynamic system having large number of degrees of freedom (DOF) and, in addition, expensive. It is always desirable to reduce the DOF of the system. Of various methods Guyan’s condensation and Component modal analysis are quite popular for reducing the problem size. The present work deals with Guyan’s approach and improvements in its basic form to suit for dynamic problems. The Guyan’s Reduction method ignores the mass in calculating the transformation matrix, hence for dynamic problems its accuracy is usually low. This problem is overcome, by adopting an iterative technique in which the inertia terms are improved by a linearization process. Another important aspect in the implementation of a condensation procedure is the selection of the primary and slave DOF. In the present work, a two step approach is attempted wherein, first, a primary DOF set is selected on the basis of energy method or Ritz vectors and later, the inertial contribution of the transformation matrix is improved through an iterative procedure. The effectiveness of the proposed method is illustrated with two examples.

COF-based anode material for rechargeable Li-ion batteries

Motivated by the synthesis of a covalent organic framework by condensation procedure of phenyl diboronic acid (denoted as COF-1), and the other theoretical studies of an energetically favorable (BO)18C36H24 unit cell, we investigate its potential as an anode material in the Li-ion battery (LIB). Using density functional theory method, we found that the COF-1 is a promising anode whose specific capacity of 513.98 mAhg-1 is higher than that of graphite, ψ-graphene and boron nanolayers (∼370 mAhg-1). Furthermore, energy diffusion barrier of Li-ions and the average voltage along the COF-1 anode are 0.34 eV and 0.85 V, respectively, which can deliver high operating voltage when linked to the cathode. These findings can pave the route for application of COFs with promising performance as the LIB anode.

Assessment of the Push-Out Bond Strength for Glass Fiber Posts After Different Surface Treatments: An In Vitro Study.

The goal of the study was to assessthe push-out bond strength of the glass fibre post after different surface treatments. For the purpose of the investigation, 40 mandibular premolars were chosen. After gaining access, the biomechanical preparation was completed using the step-back approach up to a size 40K file, and the canals were sealed using gutta-percha cones and the lateral condensation procedure with AH Plus sealer (epoxide-amine resin pulp canal sealer). Peeso reamers were used to remove the canal fillings, leaving 5mm of gutta-percha apically. Drills included in the package were used to prepare the post spaces so that the posts would fit in their respective post slots. These were attached to self-curing acrylic resin blocks. Fibre posts were split into four groupings of n = 10 each for surface treatment, i.e., control, hydrogen fluoride, sandblasting, and hydrogen peroxide. The cementation of posts was done by utilising dual-cure resin cement. Two millimetres of the anatomical crown were removed from each sample. Each sample's 1-mm cervical segment was taken utilising the isotope from the remaining coronal area. To perform a push-out test, at the rate of 0.5mm/min of the crosshead, every sample was inserted into a universal testing device. Each post's dislodge force from the pre-set post spacing was measured. Statistics were utilised to analyse the data. Strongest bonds were made by silanization, followed by sandblasting (p value=0.002). The weakest bonds were made by the control group. The ultimate deduction was that when glass fibre posts underwent various types of surface treatments followed by silanization, it had a significant impact on increasing their strength.

Benzene-crosslinked hexaphyrin: Molecules of benzene in hexaphyrin

Two blueish materials were obtained in the acid-catalyzed condensation of 5-pentafluorophenyldipyrromethane-1,9-bis{(petafluorophenyl)-methanol} with 4,8-dihydro-4,8-ethanopyrrol[3,4-[Formula: see text]]isoindole followed by oxidation, although the yields were low. Their structures were unambiguously determined by the X-ray analysis. One was ethylene-connected bisdipyrromethene and another was bicyclo[2.2.2]octene-crosslinked dihydrohexaphyrin, which was gradually transformed to benzene-crosslinked hexaphyrin under air in solution via bicyclo[2.2.2]octadiene-crosslinked hexaphyrin. The benzene-crosslinked hexaphyrin was directly obtained in the similar acid-catalyzed condensation procedure of the dipyrromethane with 4,8-dihydropyrrol[3,4-[Formula: see text]]isoindole, although the yield was also low.

Quadratic regression analysis for nonlinear heat source/sink and mathematical Fourier heat law influences on Reiner-Philippoff hybrid nanofluid flow applying Galerkin finite element method

BackgroundScientists across the world have tried to explore the effect of non-Newtonian fluids moving over a symmetric stretchable sheet with the presence of diverse influences revealed in this study due to its tremendous applications in various engineering and industrialized sectors like aerodynamics extrusion of plastic surfaces, condensation procedure of metal symmetric plate in a refrigeration immersion, and extrusion of a polymeric surface from a dye.Proposed modelReiner-Philippoff fluids flowing related to a symmetric stretch surface with the inclusion of effects like Forchheimer velocity, thermal radiative, and Cattaneo Christov heat fluxing are considered in the momentum and temperature equation. Novel tetra hybrid nanoparticles are considered to check the thermo physical behaviour of the proposed model. MethodologyThe showed PDEs are transformed into ODEs with the utilization of symmetric and self-similarity variables and further attempted numerically with the assistance of the Galerkin finite element methodology (G-FEM). The obtained findings are scrutinized in the form of figures and tables.FindingsFrom obtained outcomes, it is perceived that the heat transfer Nusselt magnifies extra in the instance of tetra hybrid nanofluids (THNFs) in disparity to tri and di hybrid nanoparticles. Darcy Forcheeimer effect Fr diminishes the fluid velocity and the temperature outline amplifies owed to amplification in thermal radiative variable Rd. The insertion of nanoparticles supports in the stabilizating of a nanofluid's flowand provides the symmetric of thestructure. Error in heat transfer Nusselt number diminishes by the virtue of magnification in Rd and the heat deliverance phenomenon magnifies as a consequence of enlargement in the thermal relaxation constraint.Practical application of the proposed modelDue to its particle use in manufacturing and engineering for shells that expand and contract, like stretchable (shrinkable) packaging, bundle wrapping, hot roll, sheet material extrusion, wire roll, glass fiber manufacturing, metallic packags, and aluminum bottles manufacturing, parabolic tough surface collectors, cooling of thermal reactors, polymer production, etc., the examination of two-dimensional flowing over an extending shallow has attracted attention. The proposed model outcomes are utilized in order the enhance heat transfer of the various liquids by utilizing tetra hybrid nanoparticles and effects like nonlinear based thermal radiation, Cattaneo-Christov heat flux and heat source/sink phenomenon.NoveltyThe effort is novel in its sagacity that no nanofluid model has been developed yet to examine the effect of tetra hybrid nanoparticles on liquid moving over any sort of surface.

ADC-DL: Communication-efficient distributed learning with hierarchical clustering and adaptive dataset condensation

The rapid growth of modern mobile devices leads to a large number of distributed data, which is extremely valuable for learning models. Unfortunately, model training by collecting all these original data to a centralized cloud server is not applicable due to data privacy and communication costs concerns, hindering artificial intelligence from empowering mobile devices. Moreover, these data are not identically and independently distributed (Non-IID) caused by their different context, which will deteriorate the performance of the model. To address these issues, we propose a novel Distributed Learning algorithm based on hierarchical clustering and Adaptive Dataset Condensation, named ADC-DL, which learns a shared model by collecting the synthetic samples generated on each device. To tackle the heterogeneity of data distribution, we propose an entropy topsis comprehensive tiering model for hierarchical clustering, which distinguishes clients in terms of their data characteristics. Subsequently, synthetic dummy samples are generated based on the hierarchical structure utilizing adaptive dataset condensation. The procedure of dataset condensation can be adjusted adaptively according to the tier of the client. Extensive experiments demonstrate that the performance of our ADC-DL is more outstanding in prediction accuracy and communication costs compared with existing algorithms.

Surface coated red phosphors with silica nanoparticles and silica nanocomposites: performance modifications

Surface coverings using nanomaterials of silica nanoparticles and poly (methyl methacrylate) – abbreviated “PMMA-silica nanomaterials” – are introduced to the Y 2 O 2 S:Eu 3+ phosphor through four distinct approaches. The objective is to enhance Y 2 O 2 S:Eu 3+ phosphorescence and prolonged sustainability. Using immerse-daubing along with sol-gel approach (Stober way), it is possible to have Y 2 O 2 S:Eu 3+ phosphors covered with relatively-monodisperse nano-silica particles (5 nm). To create the silica nano-crystals employed in the coating process of phosphors, we carry out concurrently hydrolysis and condensation procedures to develop the formation and basic polymerization utilizing poly (1-vinyl-2-pyrrolidone). The surface coating layer for Y 2 O 2 S:Eu 3+ spheres, which comprises polymethyl methacrylate (PMMA)-silica nanocomposites, can be formed in two ways: by combining silica nanogranules with methyl methacrylate (MMA) monomer as well as through subjecting MMA to tetraethyl orthosilicate (Si(OC₂H₅)₄) chemical compound. The latter approach demonstrated is considered the highest augmentation in phosphorescence and prolonged sustainability for Y 2 O 2 S:Eu 3+ spheres. Specifically, when using the second approach to get PMMA-silica phosphor coating, Y 2 O 2 S:Eu 3+ exhibited a 5-percent increase in the phosphorescent intensity, compared to untreated phosphors. Contrary to a drop in cathode phosphorescence (CP) output and a rising bombardment duration for exposed phosphor, the latter technique produces a practically constant CP energy with PMMA-silica nanocomposite covered phosphors.