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Herein, a magnetic nanocomposite is synthesized using ZIF-8, g-C3N4, and MnFe2O4 (g-C3N4/ZIF-8/MnFe2O4) as photocatalyst for the tetracycline hydrochloride photodegradation. Characterization of the nanocomposite was verified with various methods containing XRD, FT-IR, FE-SEM, TEM, EDS, elemental mapping, DRS, PL, and EIS. Then, its application as photocatalysts for the tetracycline hydrochloride degradation is studied under visible light illumination. Using this photocatalyst, after 60 min, the conversion of tetracycline hydrochloride, is measured to be 98.8%. Also, average apparent reaction rate constant of photodegradation of tetracycline hydrochloride by g-C3N4/ZIF-8/MnFe2O4 nanocomposite was 9.7, 12.1, 15.6, 3.1, 3.7, and 4.8 times those of g-C3N4, ZIF-8, MnFe2O4, g-C3N4/ZIF-8, g-C3N4/MnFe2O4, and ZIF-8/MnFe2O4, respectively. In the radical scavenger, and ESR experiments, ˙OH, and h+ were exhibited to be major species in the photocatalytic degradation process. Furthermore, we proposed a mechanism for the degradation of tetracycline hydrochloride by g-C3N4/ZIF-8/MnFe2O4 nanocomposite. [ABSTRACT FROM AUTHOR]

In this project, we have studied the possibility of using the C2N Monolayer (ML) for sensing and adsorption of several chlorofluorocarbon (CFC) derivatives from the gaseous environment. The density functional theory (DFT) approach was applied to optimize the geometrical structures of the isolated C2N ML and its complexes with of CH3F, CH2F2, CHF3, CH3Cl, CH2Cl2, CHCl3, and CF2Cl2 air pollutants gases. The results of the thermodynamics of adsorption indicated that C2N ML could adsorb all of the considered CFCs except CF2Cl2. Also, the recovery time calculations showed that in all cases (from CHF3 with the recovery time of 3.45(10− 4) s to CF2Cl2 with the recovery time of 9.47(10− 12) s) the C2N ML is a good recoverable sorbent. The results of the conductivity calculations indicate that the presence of CH3F, and CH3Cl increase the σ value for the isolated C2N ML from 1.94(10− 29) S m− 1 to 3.16(10− 29) S m− 1, and 3.07(10− 29) S m− 1, respectively. Thus, C2N ML is able to sence the presence of the mentioned CFCs. [ABSTRACT FROM AUTHOR]

Accurate estimation of interfacial tension (IFT) between nitrogen and crude oil during nitrogen-based gas injection into oil reservoirs is imperative. The previous research works dealing with prediction of IFT of oil and nitrogen systems consider synthetic oil samples such n-alkanes. In this work, we aim to utilize eight machine learning methods of Decision Tree (DT), AdaBoost (AB), Random Forest (RF), K-nearest Neighbors (KNN), Ensemble Learning (EL), Support Vector Machine (SVM), Convolutional Neural Network (CNN) and Multilayer Perceptron Artificial Neural Network (MLP-ANN) to construct data-driven intelligent models to predict crude oil – nitrogen IFT based upon experimental data of real crude oils samples encountered in underground oil reservoirs. Several statistical indices and graphical approaches are used as accuracy performance indicators. The results show that virtually all the gathered datapoints are suitable for the purpose of model development. The sensitivity analysis indicated that pressure, temperature and crude oil API all negatively affect the IFT, with pressure being the most effective factor. The evaluation study proved that Random Forest is the most accurate developed intelligent model as it was characterized with acceptable R-squared (0.959), mean square error (1.65), average absolute relative error (6.85%) of unseen test datapoints as well as with correct trend prediction of IFT with regard to all input parameters of pressure, temperature and crude oil API. The developed model can be considered an accurate an easy-to-use tool for the prediction of crude oil/N2 IFT values for enhance oil recovery study optimization and upstream reservoir investigations. [ABSTRACT FROM AUTHOR]

This work explores the sensing capabilities of Cr and Cu modified WS2 nanosheets in detecting desflurane (C3H2F6O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C3H2F6O molecule on the pristine and Cr/Cu modified WS2 nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS2 nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS2 considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS2 monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS2 nanostructures are brilliant candidates for sensing C3H2F6O molecules. [ABSTRACT FROM AUTHOR]

The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe2 toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe2 above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe2 based nanosheets for use in smart sensors of thiol based organic molecules. [ABSTRACT FROM AUTHOR]

Context: In this study, the capacities of C46, Ge46, C72, Al36P36, Ni-C46, Ni-Ge46, Cr-C72, and Cr-Al36P36 nanocages to transfer the flutamide and cyclophosphamide as anticancer drugs are investigated. The adsorption parameters and recovery time values for desorption of flutamide and cyclophosphamide drugs from surfaces of nanocages are calculated to propose the acceptable materials for drug delivery. The ΔGadsorption of flutamide and cyclophosphamide on surfaces of studied nanocages are changed from − 2.95 to − 4.12 eV. Results indicated that the Ni-Ge46 and Cr-Al36P36 have higher capacities to deliver the flutamide and cyclophosphamide than other metal-doped nanocages. The Ni and Cr adoption increased the recovery time of complexes of flutamide and cyclophosphamide with metal-doped nanocages. The recovery time of flutamide and cyclophosphamide with studied nanocages is changed from 46.96 to 62.92 s. Results shown that the recovery time of complexes of flutamide and cyclophosphamide as anticancer drugs with Ni-C46, Ni-Ge46, Cr-C72, and Cr-Al36P36 nanocages in this study is lower than other types of nanostructures including the C, Si, and AlN nanocages and C, Si, and BN nanotubes in previous works. The Ni-Ge46 and Cr-Al36P36 nanocages are proposed as effective nanostructures to deliver the flutamide and cyclophosphamide as anticancer drugs. Methods: In this study, structures of C46, Ge46, C72, Al36P36, Ni-C46, Ni-Ge46, Cr-C72, and Cr-Al36P36 nanocages and complexes flutamide and cyclophosphamide with C46, Ge46, C72, Al36P36, Ni-C46, Ni-Ge46, Cr-C72, and Cr-Al36P36 nanocages have been optimized by DFT method, PBE functional, and aug-cc-pVDZ basis set in GAMESS software. The adoption energy of Ni and Cr atoms on C46, Ge46, C72, and Al36P36 and cohesive energy of C46, Ge46, C72, Al36P36, Ni-C46, Ni-Ge46, Cr-C72, and Cr-Al36P36 nanocages are calculated. The thermodynamic parameters, band gap energy, and recovery time of complexes of nanostructures-flutamide and nanostructures-cyclophosphamide are calculated. [ABSTRACT FROM AUTHOR]

The abilities of Si50, C50, B25P25, Fe-Si50, Fe-C50, Fe-B25P25 to deliver the Procarbazine are investigated. The thermodynamic parameters of interactions of Procarbazine with Si50, C50, B25P25, Fe-Si50, Fe-C50, Fe-B25P25 nanocages are examined. The ΔGadsorption of Procarbazine on silicon and carbon nanocages are calculated by computational models to propose the nanocages with high capacity to adsorb the Procarbazine. Results have shown that the Si50, C50, B25P25, Fe-Si50, Fe-C50, Fe-B25P25 nanocages are stable nanostructures from thermodynamic viewpoint. The ΔGadsorption values of Si50-Procarbazine, C50-Procarbazine, B25P25-Procarbazine, Fe-Si50-Procarbazine, Fe-C50-Procarbazine and Fe-B25P25-Procarbazine are -3.04, -3.15, -3.29, -3.77, -3.90 and -4.00 eV. The Fe-B25P25 has suitable capacity to deliver the Procarbazine. The metals can improve the recovery times of Procarbazine on silicon and carbon nanocages. The ΔGadsorption value of Fe-B25P25-Procarbazine is higher than Fe-C50 for delivering the Procarbazine. The Fe-B25P25 is suggested as acceptable material to deliver the Procarbazine. [ABSTRACT FROM AUTHOR]

The human gut microbiome is a dynamic and intricate ecosystem, composed of trillions of microorganisms that play a pivotal role in maintaining overall health and well-being. However, the gut microbiome is constantly exposed to various environmental factors, including the bile produced by the liver, which can significantly impact its composition and function. Bile acids, secreted by the liver and stored in the gallbladder, modulate the gut microbiome, influencing its composition and function. This altered microbiome profile can, in turn, impact the tumor microenvironment (TME), promoting an immunosuppressive environment that favors tumor growth and metastasis. Furthermore, changes in the gut microbiome can also influence the production of bile acids and other metabolites that directly affect cancer cells and their behavior. Moreover, bile acids have been shown to shape the microbiome and increase antibiotic resistance, underscoring the need for targeted interventions. This review provides a comprehensive overview of the intricate relationships between bile, the gut microbiome, and the TME, highlighting the mechanisms by which this interplay drives cancer progression and resistance to therapy. Understanding these complex interactions is crucial for developing novel therapeutic strategies that target the gut-bile-TME axis and improve patient outcomes. [ABSTRACT FROM AUTHOR]

Initially, 4,4'-(1,4-phenylene)di(sulfonic)pyridinium tetrachloroferrate (PDSPTCF) as a novel organic–inorganic hybrid salt was synthesized and identified by elemental mapping, energy-dispersive X-ray spectroscopy, inductively coupled plasma atomic emission spectrometer, Raman spectroscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, field emission scanning electron microscopy, vibrating-sample magnetometry, and thermal gravimetric (TG) techniques. Then, the catalytic performance of this hybrid salt was assessed for the producing benzo[a]benzo[6,7]chromeno[2,3-c]phenazine derivatives via one-pot multicomponent domino reaction (MDR) of benzene-1,2-diamine, 2-hydroxynaphthalene-1,4-dione and aldehydes under optimal conditions (70 °C, solvent-free, 5 mol% PDSPTCF) in short reaction times and high yields. Highly efficacy of the PDSPTCF for the production of benzo[a]pyrano[2,3-c]phenazines can be assigned to the synergistic effect of Lewis and Brønsted acids, and having two positions of each acid (i.e., FeCl4ˉ and –SO3H). In addition, this catalyst showed good reproducibility with six cycles of recycling. [ABSTRACT FROM AUTHOR]

This manuscript presents the ultrasound-assisted synthesis of 4H-furo[3,4-b]pyran derivatives using a novel catalyst composed of an Fe3O4-supported Schiff base-Ni(II) complex. The incorporation of ultrasound technology significantly enhances the efficiency and yields of the reaction, highlighting a green chemistry approach to synthesizing these biologically significant compounds. The synthesized derivatives were characterized using various spectroscopic techniques to confirm their structural integrity and purity. Furthermore, the catalytic performance of the Fe3O4-supported complex was evaluated, demonstrating its effectiveness in promoting the reaction under mild conditions. This study not only highlights the potential of ultrasound-assisted methodologies in organic synthesis and emphasizes the usefulness of metal–organic frameworks in catalysis, paving the way for further exploration of sustainable synthetic strategies for complex organic molecules. [ABSTRACT FROM AUTHOR]

First, a Brønsted acid ionic liquid (BAIL) in the role of a double acid-base called 1,3-n-propyl-bipyridinium bisulfonic acid-ditrifluoroacetate (PBPBSDT) was produced, and its skeleton was determined via TGA, mass, 13C NMR, 19F NMR, 1H NMR and FT-IR data. Further, it was successfully applied in the preparation of dibenzo-chromeno-phenazine-dione derivatives (1a-12a, 9–15 min, 90–98%) via one-pot multicomponent domino reaction among 2 mmol 2-hydroxynaphthalene-1,4-dione, 1 mmol benzene-1,2-diamine, and 1 mmol aldehydes under optimal conditions (5 mol% of PBPBSDT, solvent-free, 60 °C). The proper reproducibility of the PBPBSDT homogeneous catalyst (5 times), solvent-free medium, reasonable TON (Turnover Number) and TOF (Turnover Frequency) numbers, the non-metallic framework of the catalyst, and the formation of C-N, C = N, C-C, C = C, C-O bonds in a single operation are the distinct advantages of this protocol. [ABSTRACT FROM AUTHOR]

A highly sensitive, portable, rapid, and accurate colorimetric sensing method is presented. It is based upon exfoliated g-C3N4 nanosheets (E–g-C3N4 NSs), having peroxidase nanozyme-like properties. The as-prepared catalyst (E–g-C3N4 NSs) tends to oxidize the colorless tetramethyl-benzidine (TMB) into oxidized-TMB in the presence of hydrogen peroxide (H2O2) generating a dark blue color and corresponding ultraviolet visible-spectral changes following a Michaelis–Menten kinetic. The prepared colorimetric sensor exhibited response within the range 0.001–0.450 μM having R2 value of 0.999 and a detective limit (LOD) of 0.15 ± 0.04 nM. Furthermore, the sensor also displayed outstanding selectivity, ample stability (10 weeks), and excellent practicability in real sample applications. All these outstanding properties were highly attributed to the large surface area with exposed actives sites, high surface energy, and large conductive structure of E–g-C3N4 NSs. For comparison of the catalytic study, we have also explored the sensing mechanism of B-g-C3N4, using the same optimized experimental conditions. Resultantly, we concluded that the proposed sensor (E–g-C3N4 NSs) will gain considerable attention for on-site environmental and health monitoring in future endeavor. [ABSTRACT FROM AUTHOR]

The most prevalent form of primary liver cancer, hepatocellular carcinoma (HCC) poses a significant global health challenge due to its limited therapeutic options. Researchers are currently focused on the complex molecular landscape that governs the initiation and progression of HCC in order to identify new avenues for diagnosis, prognosis, and treatment. In the context of HCC, the Kinesin Superfamily Proteins (KIFs) have become critical regulators of cellular processes, prompting a growing interest in their function among the diverse array of molecular actors implicated in cancer. The KIFs, a family of microtubule-based molecular motors, are renowned for their essential roles in the dynamics of mitotic spindles and intracellular transport. Beyond their well-established functions in normal cellular physiology, emerging evidence indicates that dysregulation of KIFs significantly contributes to the pathogenesis of HCC. Novel therapeutic targets and diagnostic markers are revealed through the unique opportunity to comprehend the complex interplay between KIFs and the molecular events that drive HCC. [ABSTRACT FROM AUTHOR]

The likelihood of survival for cancer patients has greatly improved due to chemotherapy medicines. However, these antitumor agents might also have unfavorable effects on the cardiovascular system, which could result in sudden or gradual cardiac failure. The production of free radicals that result in oxidative stress appears to be the key mechanism by which chemotherapy-induced cardiotoxicity (CIC) happens. Reports suggest that the Sirtuin-1 (Sirt1)/Nuclear factor E2-associated factor 2 (Nrf2) signaling pathway has been considered an alternative path for counteracting cardiotoxicity by suppressing oxidative stress, inflammation, and apoptosis. This review concludes recent knowledge about CIC with a special focus on the anti-oxidative regulation properties of the Sirt1/Nrf2 pathway. [ABSTRACT FROM AUTHOR]

Here, the capacities of S-C48, S-C-nanotube, S-B24N24 and S-BN-nanotube in Mg-ion and Na-ion batteries are investigated. The Ecohesive of Si48, C48, S-C48, B24N24, S-B24N24, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) are -5.86, -5.98, -6.24, -6.35, -6.47, -6.60, -6.88 and -7.01 eV in gas phase. The electrochemical parameters of Si48, C48, C-nanotube, B24N24, BN-nanotube, S-C48, S-C-nanotube, S-B24N24 and S-BN-nanotube in batteries are calculated. The Vcell and Ctheory of Si48, C48, CNT, B24N24, BNNT, S-C48, S-CNT, S-B24N24 and S-BNNT in Mg-ion batteries are higher than Na-ion batteries. Results demonstrated that the Vcell and Ctheory of C48, S-C48, B24N24, S-B24N24, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) in batteries are higher than corresponding values of Si-nanotubes, C-nanocages and Si-nanocages, C-nanotubes, C-nanocages and BN-nanocages and BN-nanotubes. Results indicated that the S-C48, S-B24N24, S-CNT(7, 0) and S-BNNT(7, 0) have acceptable capacities in metal-ion batteries. Finally, the S-Si48, S-BNNT(7, 0) and S-CNT(7, 0) are proposed to utilize in batteries. [ABSTRACT FROM AUTHOR]

In this study, the adsorption properties of MoSe2 nanosheets for sensing and trapping nitrogen containing nicotine (NT) and trimethylamine (TMA) molecules were examined through the periodic density functional theory (DFT) calculations. The interaction and sense effect of these molecules on the geometrical and electronic properties of the Ir cluster modified MoSe2 nanosheets are analyzed. The variations in the energy gap after the adsorption of molecules could excellently describe the electrical conductivity of the sensor. Our calculations revealed that Ir binding to the TMo site results in the most energetically stable structure, and also, NT/TMA adsorption on this site presents more stable adsorption complexes. The large concentration of electron density around the attached Ir atom and the newly formed Ir-Se bonds indicates the strong adsorption and connection between them. Based on the provided insights, we can suggest the novel Ir-modified MoSe2 nanosheets as potential sensors of nicotine and trimethylamine molecules. [ABSTRACT FROM AUTHOR]

The synthesis of compounds containing several different compounds can maintain their properties in the final product, especially if the final composition is a metal-organic framework (MOF), which has unique properties due to its attractive structure. So, a novel bi-metal-organic framework containing copper and zinc was synthesized (Cu/Zn-BMOF). To confirm Cu/Zn-BMOF structures, SEM (Scanning Electron Microscope), TEM (Transmission Electron Microscopy), XRD (X-Ray Diffraction), TGA (Thermo-Gravimetric Analysis), BET (Brunauer-Emmett-Teller), FT-IR (Fourier-Transform Infrared), and EDS (Energy-Dispersive X-ray Spectroscopy) was used. The analysis related to the synthesized Cu/Zn-BMOF indicated remarkable physical and chemical properties. Among them, high thermal stability (360 °C), high surface area (214 m2/g) and nano structure (69 nm). The literature review indicates that compounds containing copper and zinc are bioactive. So, several biological properties such as antioxidant, anticancer, and antibacterial activity of the synthesized Cu/Zn-BMOF were tested. In the antioxidant activity study, percent inhibition and IC50 (Half maximal inhibitory concentration) were reported (9.69 µg/mL). In the anticancer activity study, cell proliferation and viability (29%) and IC50 (31 µg/mL) were reported. In the antibacterial activity study, MIC/Minimum Inhibitory Concentration (2 µg/mL to 32 µg/mL), and MBC/Minimum Bactericidal Concentration (4 µg/mL to 64 µg/mL) were reported. The obtained results proved that the synthesized Cu/Zn-BMOF has a potential ability for stability of DPPH (2,2-diphenyl-1-picrylhydrazyl), (which is known as an oxidant compound), potential ability to restrain breast cancer cells and a wide range of bacteria. Therefore, the synthesized Cu/Zn-BMOF has potential biological abilities, which are related to factors such as its physical structural features and the presence of bioactive elements in its structure. [ABSTRACT FROM AUTHOR]