Nature Of Reaction Research Articles

HIPAA: A Demand to Modernize Health Legislation

In the 21st-century digital age, health data privacy remains a crucial concern. This paper evaluates the effectiveness of the Health Insurance Portability and Accountability Act, known as HIPAA. More specifically, it demonstrates a need for a unified federal framework in the U.S. that aligns with General Data Protection Regulation’s protections to address modern-day cybersecurity threats better. This article argues that in an era of increased globalization, the United States should confront the task of reforming its healthcare data protection law to align with current cybersecurity risks.  We begin by examining landmark legislation across American states to reveal inconsistencies between state and federal protective rulings. Later, we uncover the reactive nature of HIPAA, in contrast to GDPR’s proactive and citizen-centric approach. Through evaluating past lawsuits related to patient protection noncompliance, this paper depicts significant differences in the purpose, coverage, and execution of data protection laws between the United States and the European Union. It highlights GDPR’s effectiveness in granting individuals greater control over their data. Furthermore, this article proposes the adoption of newfound systems for standardized risk analysis and enhanced security across healthcare providers. As healthcare becomes more accessible to the American public, the amount of data in this system increases. This nationwide surge in data underscores the critical need to assess whether privacy laws established in the 1990s remain sufficient. Therefore, updates to healthcare legislation are essential to establishing stringent patient protections in response to the significant rise in data breach incidents within the healthcare network.   

Spectroscopic characterization and quantum chemical calculations on Favipiravir-Guanine biomolecular complex

Favipiravir, a medication, has drawn a lot of interest recently as a possible therapeutic option for viral illnesses such as the COVID-19 pandemic. In the current work, Favipiravir + Guanine combination is being spectroscopically characterized using Fourier Transformed Infrared Spectroscopy, Raman, and Surface-Enhanced Raman Spectroscopy tools. Density functional theory along with the Becke 3-Parameter, Lee-Yang-Parr method and the basis set 6-311++ G(d,p) is used to explore the molecular interactions between the monomers of Guanine and Favipiravir. The stability of the complex resulting from the charge delocalization is thoroughly examined by natural bond orbital analysis that demonstrates the C=O∙∙∙H intermolecular hydrogen bond formation. The nature of the intermolecular hydrogen bond is described using atoms in molecules analysis. Molecular electrostatic potential mapping depicts various regions of electrostatic potential for the molecules, characterizing their reactive nature. The complex’s frontier molecular orbital gap of 2.39 eV indicates a higher possibility of electronic charge transfer, which in turn enhances the chemical reactivity of the complex. An analysis of the complex’s hyperpolarizability reveals a good non-linear optical response. The antiviral activity of the Favipiravir + Guanine complex is demonstrated by its molecular docking against the 6LU7 receptor (−5.61 kcal/mol).

LiF-Rich Solid Electrolyte Interphase Formation by Establishing Sacrificial Layer on the Separator.

The formation of a stable solid electrolyte interphase (SEI) layer is crucial for enhancing the safety and lifespan of Li metal batteries. Fundamentally, a homogeneous Li+ behavior by controlling the chemical reaction at the anode/electrolyte interface is the key to establishing a stable SEI layer. However, due to the highly reactive nature of Li metal anodes (LMAs), controlling the movement of Li+ at the anode/electrolyte interface remains challenging. Here, an advanced approach is proposed for coating a sacrificial layer called fluorinated self-assembled monolayer (FSL) on a boehmite-coated polyethylene (BPE) separator to form a stable SEI layer. By leveraging the strong affinity between the fluorine functional group and Li+, the rapid formation of a LiF-rich SEI layer in the cell production and early cycling stage is facilitated. This initial stable SEI formation promotes the subsequent homogeneous Li+ flux, thereby improving the LMA stability and yielding an enhanced battery lifespan. Further, the mechanism behind the stable SEI layer generation by controlling the Li+ dynamics through the FSL-treated BPE separator is comprehensively verified. Overall, this research offers significant contributions to the energy storage field by addressing challenges associated with LMAs, thus highlighting the importance of interfacial control in achieving a stable SEI layer.

The value of instream stable water isotope and nitrate concentration data for calibrating a travel time‐based water quality model

AbstractTransit time‐based water quality models using StorAge Selection (SAS) functions are crucial for nitrate (NO3−) management. However, relying solely on instream NO3− concentration for model calibration can result in poor parameter identifiability. This is due to the interaction, or correlation, between transport parameters, such as SAS function parameters, and denitrification rate, which challenges accurate parameters identification and description of catchment‐scale hydrological processes. To tackle this issue, we conducted three Monte‐Carlo experiments for a German mesoscale catchment by calibrating a SAS‐based model with daily instream NO3− concentrations (Experiment 1), monthly instream stable water isotopes (e.g. δ18O) (Experiment 2) and both datasets (Experiment 3). Our findings revealed comparable ranges of SAS transport parameters and median water transit times (TT50) across the experiments. This suggests that, despite their distinct reactive or conservative nature, and sampling strategies, the NO3− and δ18O time series offer similar information for calibration. However, the absolute values of transport parameters and TT50 time series, as well as the degree of parameter interaction differed. Experiment 1 showed greater interaction between certain transport parameters and denitrification rate, leading to greater equifinality. Conversely, Experiment 3 yielded reduced parameters interaction, which enhanced transport parameters identifiability and decreased uncertainty in TT50 time series. Hence, even a modest effort to incorporate only monthly δ18O values in model calibration for highly frequent NO3−, improved the description of hydrological transport. This study showcased the value of combining NO3− and δ18O model results to improve transport parameter identifiability and model robustness, which ultimately enhances NO3− management strategies.

Active Filters for Standard-Compliant Power Quality in Electrical Networks

The article is devoted to the analysis of three circuits of modular multilevel converters (MMCS) with cascade connection of single-phase bridge and half-bridge voltage converters, each of which operates in pulse width modulation (PWM) mode. The main feature of active filters based on MMS is the possibility of selective high-speed harmonic filtering in on–line mode: AF allows the suppression of any given set of harmonics, including the negative harmonic of the fundamental frequency (reverse sequence), with a given degree of suppression - to zero or a normalized value - by an appropriate task in the control program. For the practical implementation of MMS in solving problems of normalization of electricity quality indicators, the so-called DSB control algorithm of MMS was developed, based on the traditional "classical" theory of automatic control and the theory of three-phase circuits. A comparative assessment of the use of various MMC schemes for symmetry and reactive power compensation has been carried out. It is shown that the problem of voltage symmetry using MMS is a special one, requiring the use of special algorithms to solve it, ensuring the reactive nature of branches of MMS circuits.

Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations

A library of thiosemicarbazones derivatives have been synthesized by multi step reactions, characterized and screened for their in vitro α-amylase and α-glucosidase inhibitory actions. Among them, three compounds including 4b (IC50 = 3.18 ± 1.72 and 2.11 ± 1.29 µM), 4a (IC50 = 5.16 ± 1.12 and 7.23 ± 0.11 µM), and 4 g (IC50 = 7.13 ± 1.21 and 9.53 ± 0.29 µM) are found as potential dual inhibitors of α-amylase and α-glucosidase enzymes, powerfull than the standard acarbose drug (IC50 = 21.55 ± 1.31 and 16.65 ± 0.07 µM). In addition, compounds 4c, 4f, 4 h, 4d, and 4e indicated significant to less inhibitory potential. Molecular docking was performed to know the binding affinities and various interactions between the synthesized compounds and targeted proteins. For the docking analysis, the protein structure of α-amylase was taken from the Protein Data Bank (PDB) with the code 3BAJ, derived from Homo sapiens. Meanwhile, the protein structure of α-glucosidase was obtained from Beta vulgaris with the PDB code 3W37. The chemical nature of the product compounds was identified using the density functional theory (DFT) method, and the calculations were performed using the B3LYP/6–311++G(d,p) method. Intramolecular interactions were explored using DFT-d3 and Reduced Density Gradient (RDG) analysis. Furthermore, the chemical nature of all the compounds was identified using TD-DFT at the CAM-B3LYP/6–311++G(d,p) method. Among the synthesized compounds, 4a, 4b, and 4g show similar inhibition activities with targeted proteins. Similar activities have been confirmed using the TD-DFT method. The energy gap between the highest occupied molecular orbitals and lowest unoccopied was found as, 6.07, 6.08, and 6.07 eV, respectively. The similarty in energy gap indicated these compounds have similiar reactivity nature.

The clinical and pathological features of Kimura disease in pediatric patients.

Kimura disease is characterized by inflammation, with its underlying causes remaining uncertain. There is a lack of comprehensive and systematic research on the pathology of this condition in pediatric patients. Our objective is to study the clinical and pathological attributes of Kimura disease in pediatric patients and investigate the potential diagnostic significance of immunoglobulin E (IgE) in this context. Clinical and laboratory information, pathological characteristics, and follow-up data were correlated to examine the distinctive features. Immunohistochemistry, acid-fast staining, and molecular assay were used to identify the presence of IgE and pathogens. We conducted an analysis of five cases of Kimura disease in pediatric patients at our hospital. The patients' ages ranged from 5 years and 7 months to 14 years and 2 months, with 4 (80%) being male. The most common site was the head and neck region, particularly the postauricular subcutaneous area. Eosinophilia was observed in four patients (80%), and two patients (40%) had elevated serum immunoglobulin E (IgE) levels. Histopathological changes included eosinophilic infiltrates, follicular hyperplasia, and the proliferation of postcapillary venules. Immunohistochemical results supported the reactive nature of the lymphoid process and IgE deposition in the follicle, while no specific pathogens were discovered by special staining. All patients underwent surgical excision, and none experienced recurrence in their original location. Children with Kimura disease show distinct eosinophilic and IgE alterations in both laboratory findings and pathological features. The application of immunohistochemical staining of IgE could serve as a promising marker for diagnosing Kimura disease.

An uncertainty methodology for solar occultation flux measurements: ammonia emissions from livestock production

Abstract. Ammonia (NH3) emissions can negatively affect ecosystems and human health, so they should be monitored and mitigated. This study presents methodology for the estimation of uncertainties in NH3 emissions measurements using the solar occultation flux (SOF) method. The reactive nature of NH3 makes its measurement challenging, but SOF offers a reliable open-path passive method which utilizes solar spectrum data, thereby avoiding gas adsorption within the instrument. To compute NH3 gas fluxes, horizontal and vertical wind speed profiles, as well as plume height estimates and spatially resolved column measurements, are integrated. A unique aspect of this work is the first-time description of plume height estimations derived from ground and column NH3 concentration measurements aimed at uncertainty reduction. Initial validation tests indicated measurement errors between −31 % and +14 % on average, which was slightly larger than the estimated expanded uncertainty ranging from ± 12 % to ± 17 %. Application of the methodology to assess emission rates from farms of various sizes showed uncertainties between ± 21 % and ± 37 %, generally influenced by systematic wind uncertainties and random errors. The method demonstrates the capacity to measure NH3 emissions from both small (∼ 0.5–1 kg h−1) and large (∼ 100 kg h−1) sources in high-density farming areas. Generally, the SOF method provided an expanded uncertainty below 30 % in measuring NH3 emissions from livestock production, which could be further improved by adhering to best application practices. This paper's findings offer the potential for broader applications, such as measuring NH3 fluxes from fertilized fields and in the oil and gas sector. However, these applications would require further research to adapt and refine the methodologies for these specific contexts.

Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling

In a step towards understanding the structure–property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, molecular electrostatic potential, and ion interaction studies unravel the distinguishingly reactive nature of Group D (pyrrolidine substituted) and Group E (methylenedioxy and pyrrolidine substituted) compounds. According to ADMET analysis, Group D and Group E molecules have a higher probability of permeating through the blood–brain barrier. Molecular docking results indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, and Phe326 constitute the binding pocket residues of hDAT in which the most active ligands MDPV, MDPBP, and MDPPP are bound. Finally, to validate the derived quantum chemical descriptors and docking results, Molecular Dynamics (MD) simulations are performed with homology-modelled hDAT (human dopamine transporter). The MD simulation results revealed that the majority of SCs remain stable within the hDAT protein’s active sites via non-bonded interactions after 100 ns long simulations. The findings from DFT, ADMET analysis, molecular docking, and molecular dynamics simulation studies complement each other suggesting that pyrrolidine-substituted SCs (Group D and E), specifically, MPBP and PVN are proven potent SCs along with MDPV, validating various experimental observations. Communicated by Ramaswamy H. Sarma

Topological characterizations on hexagonal and rectangular tessellations of antikekulenes and its computed spectral, nuclear magnetic resonance and electron spin resonance characterizations

AbstractTessellations of antikekulenes are of interest from the standpoints of antiaromaticity, ring currents, unusual ‐electron characteristics, magnetism and their highly reactive nature. Although precursors of antikekulenes have been synthesized, up to now synthesis of antikekulenes has been proven to be formidably difficult. Yet they are predicted to have intriguing properties and their antiaromatic nature together with a combination of four and six‐membered rings makes them intriguing candidates for theoretical indices. In the present study, we have computed the topological indices of antikekulene by employing graph‐theoretical cut methods that simplify the parent tessellations of antikekulenes into simpler graphs. We have derived exact mathematical expressions of several topological descriptors for hexagonal and rectangular antikekulene structures. Furthermore we have obtained the graph‐spectral properties, algebraic structure counts, resonance stabilization and delocalization energies as well as nuclear magnetic resonance and electron spin resonance spectroscopic patterns of the two tessellations of antikekulenes.

Modern management of leukemoid reactions

ABSTRACT. Leukemoid reaction (LR) is a transient hematological syndrome of reactive nature characterized by persistent leukocytosis of more than 50,000 cells/µL. LR can be caused by a variety of factors, including infections, intoxications, malignant neoplasms, severe hemorrhages, or acute hemolysis.
 The most common form of LR is neutrophilic myeloid reaction, which occurs in 80-90 % of cases. The diagnosis of LR is based on clinical examination and laboratory test results, including complete blood count with differential leukocyte formula, determination of leukocyte alkaline phosphatase level, aspiration and biopsy of bone marrow.
 Differential diagnosis of LR from other forms of leukemia is a challenging task. For this, it is necessary to conduct a thorough examination, including cytogenetic and molecular analysis of peripheral blood and bone marrow granulocytes. Despite certain advances in the differential diagnosis of LR, the mortality rate of patients in the world remains high, which requires the attention of doctors of various profiles.
 Treatment of LR depends on the underlying cause that caused it. The article proposes a diagnostic and treatment algorithm for LR in the case of its toxico-infectious origin.

Conformer-Specific Photoelectron Spectroscopy of Carbonic Acid: H2CO3.

Carbonic acid (H2CO3) is a fundamental species in biological, ecological, and astronomical systems. However, its spectroscopic characterization is incomplete because of its reactive nature. The photoionization (PI) and the photoion mass-selected threshold photoelectron (ms-TPE) spectra of H2CO3 were obtained by utilizing vacuum ultraviolet (VUV) synchrotron radiation and double imaging photoelectron photoion coincidence spectroscopy. Two carbonic acid conformers, namely, cis-cis and cis-trans, were identified. Experimental adiabatic ionization energies (AIEs) of cis-cis and cis-trans H2CO3 were determined to be 11.27 ± 0.02 and 11.18 ± 0.03 eV, and the cation enthalpies of formation could be derived as ΔfH°0K = 485 ± 2 and 482 ± 3 kJ mol-1, respectively. The cis-cis conformer shows intense peaks in the ms-TPES that are assigned to the C=O/C-OH stretching mode, while the cis-trans conformer exhibits a long progression to which two C=O/C-OH stretching modes contribute. The TPE spectra allow for the sensitive and conformer-selective detection of carbonic acid in terrestrial experiments to better understand astrochemical reactions.

The LiFIRE experimental facility: Final design, construction and experimental campaign

Recently, nuclear fusion-related experiments and dedicated facilities worldwide relying on the usage of liquid metals are experiencing a renewed interest.This is the case of the International Fusion Materials Irradiation Facility – DEMO-Oriented Neutron Source (IFMIF-DONES), a radioactive facility which will use several cubic meters of pure liquid lithium as a target for deuterons to produce high neutron fluxes having an energy spectrum as effective as the expected fusion reactors. The primary mission of IFMIF-DONES will be to irradiate selected candidate structural materials for building a comprehensive database on fusion material properties.Generally, alkali metals, such as lithium, exhibit safety issues related to their chemical reactive nature and material compatibility. Due to the wide uncertainty regarding the lithium behavior confirmed by an extensive literature review, a dedicated experimental facility has been conceived to primarily study lithium ignition conditions in support of the licensing process of IFMIF-DONES. The ultimate purpose of the LiFIRE facility will be to demonstrate by means of experimental evidences the set of requirements on lithium fire protection to be applied to the final engineering design of IFMIF-DONES.This work describes the final design, construction and experimental campaign of the LiFIRE facility currently under development at CIEMAT's premises.

ZnO/NiO Nanocomposite with Enhanced Photocatalytic H2 Production

Inorganic photocatalytic materials exhibiting a highly efficient response to ultraviolet-visible light spectrum have become a subject of widespread global interest. They offer a substantial prospect for generating green energy and mitigating water pollution. Zinc oxide (ZnO), among various semiconductors, proves advantageous for water-splitting applications due to its elevated reactivity, chemical stability, and nontoxic nature. However, its efficacy as a photocatalyst is hindered by limited light absorption capacity and swift charge carrier recombination. To improve charge separation and enhance responsiveness to ultraviolet-visible light photocatalysis, the formation of a heterojunction with another suitable semiconductor is beneficial. Thus, we employed hydrothermal route for the synthesis of the samples, which is a high-pressure method. The formations of ZnO/NiO heterostructures were revealed by scanning electron microscopy, X-ray diffraction analysis, energy-dispersive X-ray spectroscopy, and Fourier transform infrared spectroscopy. The nanocomposites were discovered to have a substantially higher photocatalytic activity for the generation of H2. The H2 production rates show that ZnO (i.e., 168.91 μmolg-1 h-1) exhibits good H2 production rates as compared to NiO (i.e., 135.74 μmolg-1 h-1). The best production rates were observed for ZN-30 (i.e., 247.56 μmolg-1 h-1) which is 1.46 times greater than ZnO and 1.82 times greater than NiO. This enhanced photocatalytic activity for ZN-30 is because of the good electron-hole pair separation due to the formation of depletion layer, suppression of fast charge recombination, and overcoming resistance corrosion.

Alkali-metal-based molecular-ion secondary ion mass spectrometry for precise quantitative analysis of low-dimensional materials without standards

Advancement in the understanding of fundamental aspects of Secondary Ion Mass Spectrometry (SIMS) has made this technique to be extremely powerful for quantitative materials analysis. The secondary ion emission process is a complex phenomenon involving various mechanisms to understand the mechanism. Among the existing mechanisms, the “electron-tunneling model” is the most accepted concept in the understanding of ionization probability for positive and negative ions. This model essentially concerns the survival probability of an ion emitted from the surface. As the intensity of secondary ions of a certain element depends strongly on the efficiency of ionization of a sputtered atom or molecule, the “local surface chemistry” plays a significant role in the secondary ion emission. This is purported as the “Matrix Effect” in SIMS, making the technique extremely challenging for quantification of materials in spite of the fact that it has the highest detection sensitivity (<ppb) and exceptional depth-resolution (<1[Formula: see text]nm). Therefore, it is required to correct the “matrix effect” for quantitative analysis. If the probing element (M) in its close proximity sees an alkali element (such as Li, Rb, K, Na and Cs, referred to as “A”) on the sample surface, the sputtered neutral atom (M0) of the probing element can attach an alkali-ion forming a quasi-molecular (MA)[Formula: see text] ion. Such a phenomenon can also occur if an alkali ion beam is chosen as the primary beam for sputtering. The MA[Formula: see text] molecular ion formation is directly related to the atomic polarizability of the element M. Since the sputtering of neutral atom (M0) is unconnected with the formation of MA[Formula: see text] ion, the “matrix effect” decreases dramatically in the analysis using MA[Formula: see text] ions. The phenomenon is very similar to the mechanism of “secondary neutral mass spectrometry” (SNMS). Although these (MA)[Formula: see text] molecular ions are potentially applicable in the direct quantification of materials without the need for “calibration standards”, it generally has a weak intensity. In such a case, the (MA)[Formula: see text] molecular ions are preferred in the analysis because of their higher detection sensitivity (by a few orders of magnitude in some cases), compared to that of (MA)[Formula: see text] molecular ions. Monitoring of the molecular ions is routinely preferred in conventional SIMS experiments to discriminate the sputtered ion species which are affected by mass interference or have poor dynamic ranges. For example, while making the SIMS analysis of GaAs, carbon as an impurity element is detected by monitoring (AsC)[Formula: see text] molecular ions instead of C− ions, because the C− ions have high background arising from the carbon-containing residual-gas species in the analysis chamber. Caesium is decidedly chosen for MCs[Formula: see text] or MCs[Formula: see text] molecular ions in SIMS because of the strongest reactivity and electropositive nature of caesium. This paper deals with a comprehensive discussion on the ion-emission phenomena in sputtering, the “matrix effect” and its compensation, and the potential application of the “MCs[Formula: see text]-SIMS” ([Formula: see text]) in the effective quantitative chemical analysis of materials. A special prominence has been given to the quantification of low-dimensional materials, superlattices and quantum-confined structures using this state-of-the-art “MCs[Formula: see text]-SIMS” approach in all complexities.

Superacidic Properties of Protonated PtFn (n = 1–6) and Their Ability to Form Supersalts: DFT Study

AbstractIn the present communication, this study has modeled protonated PtFn (n = 1–6), a new series of superacids. The calculated vertical de‐attachment energy (VDE) of PtFn (n = 1–6) reestablishes the superhalogenic behavior. The vibrational frequency, dissociation energy through the HF channel, and optimized geometries are utilized to discuss the stability of HPtFn (n = 1–6). The deprotonation energy of HPtFn is used to calculate the acidic strength of HPtFn (n = 1–6). The acidity of protonated PtFn (n = 1–6) is directly related to its counterpart superhalogen anions. The computed correlation factor (R2 = 0.9754) shows that VDE is directly associated with acidity. The mechanism of acidity of HPtFn (n = 1–6) is described by using natural bond orbital analysis charges on atoms. The electronic properties of HPtFn (n = 1–6) are calculated using the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy. The nature of chemical reactivity is also determined by the HOMO–LUMO plot of HPtFn (n = 1–6). It has formed the supersalts using superacids HPtFn (n = 1–6) and superbase (OLi3OH), and the nature of supersalts is compared with traditional salt LiF. The most stable conformers of supersalts PtFnOLi3 (n = 2–6) are analyzed for optoelectronic properties. It has computed the dissociation of supersalts through neutral and anions through superhalogns and superalkalis. The computed results show that PtF4OLi3 favors dissociation through anions as in traditional salts. The nonlinear optical parameters are calculated using dipole moment, mean polarizability, anisotropic polarizability, molar reflectivity (MR), order parameters, and hyperpolarizability of PtFnOLi3 (n = 2–4). The estimated nonlinear optical properties parameters are compared with corresponding parameters of traditional salt LiF by the same level theory.

A Protection Strategy for High‐yield Synthesis of Dimethyl Furan‐2,5‐dicarboxylate from 5‐Hydroxymethylfurfural Using Methanol as an Acetalizing Agent

AbstractDeveloping efficient catalytic processes for obtaining biobased monomers for plastics can significantly contribute to a more sustainable economy. The biomass‐derived and chemical platform 5‐hydroxymethylfurfural (HMF) can be converted to various key intermediates, which is often hampered by side reactions due to the reactive nature of the formyl group in HMF. Here, we present a stepwise approach involving a protecting agent to obtain dimethyl furan‐2,5‐dicarboxylate (MFDC), which is a monomer for polyalkylene furanoates, a new class of biobased polyesters. Methanol is used as a solvent, reactant, and protecting agent for HMF's formyl group. In the first step, the oxidative esterification of the hydroxymethyl group to methyl carboxylate in HMF‐dimethylacetal catalyzed by Au/CeO2 affords methyl 5‐formylfuran‐2‐carboxylate dimethylacetal (MFFC‐acetal) in high yields (>90 %) from concentrated methanolic solutions (~20 wt %). Without protecting agent, a mixture of methyl‐5‐hydroxymethylfuran‐2‐carboxylate (MHMFC), MFDC, and humin byproduct was obtained. The deprotection of MFFC‐acetal in the second step proceeded efficiently in acetone with Amberlyst‐15, affording MFFC in a >90 % yield. In the final step, oxidative esterification of MFFC in methanol (10 wt %) afforded MFDC in a 93 % yield using Au/CeO2. The acetal protection strategy with methanol offers an efficient route toward MFDC in two oxidative esterification steps.

Upgrading recycling of Al–7 wt%Si alloys using electromagnetic force in directional solidification

The highly reactive chemical nature of aluminum makes it production energy-intensive or essentially impossible to extract alloying elements from Al-based liquids. Using molten salt fluxing and electrolysis processes can effectively refine coarse Al scraps. However, the generation of toxic gases and hazardous dross during these processes can cause significant environmental protection challenges and result in notable social concerns. Therefore, the primary recycling of post-consumer Al in industries currently proceeds mainly in a cascade manner, which is not sustainable when considering the Al cycle trends in the coming decades. Herein, we develop a novel process to separate primary Al from the crystallizing liquid when a constant electromagnetic force (EMF) is applied. Using this technique, we successfully upgraded Al–7mass%Si (hereafter, unless specified otherwise) alloy to approximately Al–3.6%Si in directional solidification. The separation mechanism was discussed in terms of the electrical properties of the respective phases during solidification. Fluid flow simulation results were applied to elucidate the separation behavior in the alloy. The upper and lower limits to separate the crystallizing alloy into an Al-rich and Si-rich areas were determined when the controlling factors were clarified, which made it possible to scale up the present laboratory-based setup to an industrial level. Moreover, the energy consumption of the process was slightly higher than that required for remelting only. Using the EMF technique to separate the crystallizing alloy into Al-rich and Si-rich regions did not produce hazardous dross or toxic gases. This energy-saving and eco-friendly process can provide a breakthrough to overcome the “dead metal” crisis and thus realize sustainability by upgrading recycling of post-consumer hypoeutectic Al–Si casting alloys.

Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2

It has been ascertained that trifluoroacetic acid accelerates the Knoevenagel condensation reaction of 5-bromosalicylaldehyde and ethyl ester of cyanoacetic acid. As a result, the 6-bromo-3-cyanocoumarin compound has been synthesized and the structure was eventually confirmed by X-ray analysis. Based on the structure-activity relationship and literature survey we found this compound has a potent inhibitor for MetAP (methionine aminopeptidase) and further we have studied molecular docking to understand the binding interactions and also performed ADME/T studies for this compound. The surface reactivity and intermolecular interactions of the studied compound were investigated by Hirshfeld surface analysis. Energy framework analysis shows the interaction between pair of fragments with neighbor molecules. Furthermore, the DFT study is performed to investigate structural reactivity and stability at B3LY/6-311+G(d,p) functional. The decreased HOMO-LUMO gap (3.97 eV) indicates its higher reactivity and soft nature. Molecular electrostatic potential (MESP) analysis and NBO charges indicate the structure's reactive site and charge transfer. Excited analysis by using the TD-DFT was performed to get excitation energy (ΔE), absorbance, and oscillator strength (fo) of crucial transition. Theoretically predicted values of polarizability (αo) and hyperpolarizability (βo) suggest their excellent optical and Nnar (NLO) properties.

AN UPDATE ON DOCKING ANALYSIS OF SOME PHARMACOLOGICAL ACTIVITY IN JAPANESE KNOTWEED LEAF COMPOUNDS

The proof of concept presents the results of molecular docking analysis in common Japanese knotweed leaf compounds compared to the four different proteases 4GQQ, 2B17, 2FW3 and 1ZB6 obtained from the Protein Data Bank. Several of these compounds show binding energy for the various proteases and according to our data compare favorably to a known antibacterial, anti-inflammatory, anti diabetic and antioxidant drugs. The advancement of improved docking techniques has also made it possible to more accurately predict the biological activity of substances. This paper provides compounds of a Japanese knotweed plant leaf to determine the result of gas chromatography-mass spectrometry to calculate binding energy compared to standardized drugs. The lowest amount of binding energy for good biological activity. The compound undecane had a higher negative binding energy than 2-hydroxyethyl cyclohexanecarboxylate. As we can see from the docking results, by comparing the values of the binding energies of the four proteins obtained from the protein data bank (PDB) (4GQQ, 2B17, 2FW3 and 1ZB6) we propose that the undecane molecule better is antibacterial, anti-inflammatory anti diabetic and antioxidant nature then cyclohexane carboxylic acid 2-hydroxyethyl ester compound. The DFT results HOMO-LUMO energy difference value (E=-0.44eV) indicated that the compounds more stability and reactivity. So energy difference minimum value of 2-hydroxyethyl clohexane carboxylate has good chemical stability and reactivity nature compared to other compound.