Physical Mixing Method Research Articles

Impact of CuO loading for enhanced photocatalytic performance of CdS/CuO photocatalyst on rhodamine 6G dye decomposition under ultraviolet irradiation

In this study, we have incorporated different ratios of copper oxide (CuO) into cadmium sulphide (CdS) to fabricate CdS/CuO binary composites that are utilized as an efficient photocatalyst for rhodamine 6G (R6G) dye decomposition under ultraviolet (UV) exposure. CdS and CuO formed by precipitation and annealing were combined to form composites using a wet physical mixing method. X-ray diffraction (XRD) analysis reveals the preservation of their respective crystalline phases in the composite. Scanning electron microscopy (SEM) images imply that the interface between CuO and CdS improves with increasing CuO content. The coexistence of CuO and CdS compounds could also be verified by Fourier-transform infrared spectroscopy (FTIR) analysis. Also, the UV–Vis absorbance spectra demonstrate a significant increase in absorption intensity accompanied by a bandgap narrowing, which is beneficial for photocatalytic activity. The photocatalytic degradation rate and efficiency are significantly enhanced with CuO loading, with the highest constant rate obtained being as 4.69 × 10-3 min−1. Conclusively, the present CdS/CuO composite can serve as a vital catalyst for environmental sustainability, especially in wastewater remediation.

Effective production of formic and acetic acid via CO2 hydrogenation with hydrazine by using ZrO2 catalysts

Amorphous ZrO2 and Mn addition to ZrO2 catalysts were studied for CO2 hydrogenation to formic acid and acetic acid via an indirect hydrogen source, i.e., hydrazine monohydrate. The amorphous ZrO2 was synthesized by the precipitation method and the Mn addition was carried out by two different methods, namely, the physical mixing method (Mn+ZrO2) and the co-precipitation method (Mn-ZrO2). The XRD and XPS results show that the enhanced metal-support interaction in the co-precipitation method leads to the stabilization of Mn in its higher oxidation state. The physical mixing method leads to the stabilization of Mn in its lower oxidation state and/or metallic form, which improves hydrogen production from hydrazine and thus CO2 hydrogenation. Optimization of reaction parameters was investigated with changes in reaction conditions such as reaction time, CO2 pressure and catalyst weight.

2D/2D SnS2/SnSe2 van der Waals heterostructure for highly sensitive room-temperature NO2 sensor: Key role of interface contact

2D/2D van der Waals (vdW) heterostructure is an effective strategy for improving the functions of 2D layered nanomaterials due to the high-quality heterointerfaces with the lacked dangling bonds at the interfaces. However, little attention was paid to investigating the effect of heterointerface amount and quality on gas-sensing performance. Here, two sets of 2D/2D SnS2/SnSe2 vdW heterostructures with tunable SnSe2 content are fabricated by physical mixing and solvothermal growth methods for room-temperature NO2 gas sensors. Compared to pure SnS2 and SnSe2 layers, the creation of 2D/2D vdW heterostructure shows a great improvement in sensing performance at room temperature. Moreover, the response and sensitivity are further enhanced by increasing the amount of heterointerface. More importantly, the SSSe-1.0 vdW heterostructures with improved interface contact by solvothermal growth exhibit a much higher response and sensitivity than that of MSSe-1.4 prepared by physical mixing, showing the highest response (1274.1% for 2 ppm) with the sensitivity of 598.2 % ppm−1 to NO2 gas. The mechanism of enhanced response and sensitivity for the SSSe-1.0 sensor is investigated by DFT calculation and XPS analysis, revealing that the strengthening of the interface contact improves the charge transfer and NO2 adsorption in 2D/2D SnS2/SnSe2 vdW heterostructure. Such effect of heterojunction number and interface contact on sensing performance paves a solid step toward the development of 2D layered crystals-based NO2 sensors and extends to applications in other fields.

Improving selective laser sintering property of PA1212 powder by polydopamine: Physical coating vs in-situ coating

Polydopamine (PDA) is a kind of biomimetic material with promising anti-aging applications in additive manufacturing. In this study, PDA-coated polyamide 1212 (PA1212) powders were prepared by using the physical mixing method and in-situ coating method, respectively. The effect of PDA on the properties and laser sintering behavior of PA1212 powder was then evaluated. The results showed that PDA improved the thermal stability of PA1212 powder while maintaining a wide sintering window. Although the hot-stage experiments suggested that the coalescence behavior of powders was affected to some extent, the sintered parts exhibited only a few structural defects, better mechanical properties, and improved thermo-oxidative stability due to the high photothermal conversion efficiency and free radical scavenging ability of PDA. Sintering results suggested that the in-situ coating of PDA on the surface of PA1212 powder in the form of films could manufacture parts with better comprehensive properties than that of the physical mixing method.

Tandem composite of M (Zn, Ga, In)-UIO-66/(HZSM-5)-palygorskite for hydrogenation of carbon dioxide to aromatics

Palygorskite-based HZSM-5 zeolite was prepared through the hydrothermal method using acidified palygorskite as the Si source and supporter. A series tandem composite of M (Zn, Ga, In)-UIO-66/(HZSM-5)-palygorskite was obtained using metal–organic frameworks (UIO-66) as the carrier using the physical mixing method. XRD, SEM, TEM, N2 adsorption–desorption, NH3-TPD, Py-IR, H2-TPR, XPS, and CO2-TPD were used to investigate the composite’s physical and chemical properties. The calcination temperature effect of palygorskite-based HZSM-5 zeolite, Zn to Zr mole ratio, the space distance between Zn-UIO-66 and palygorskite-based HZSM-5 zeolite, and reaction conditions on the catalytic performance of CO2 hydrogenation to aromatics were investigated. Zn-UIO-66/(HZSM-5)-palygorskite showed excellent catalytic performance. CO2 conversion was 21.2% and selectivity for benzene, toluene, and xylene (BTX) were 84.9% under optimal reaction conditions. In situ DRIFTS and Density Functional Theory (DFT) were used to investigate and simulate the CO2 adsorption performance over the Zn-UIO-66 system. In addition, the reaction mechanism of CO2 hydrogenation was explored. The transition state and energy barrier for CO2 hydrogenation to aromatics were obtained by minimum energy search of the LST/QST transition state.

Deposition of WC on TiO2 nanosheets with exposed (001) facets for photocatalytic degradation

Anatase TiO2 nanosheets with exposed (001) facets were prepared by a hydrothermal method under HF condition. Then, commercial WC particles were deposited on TiO2 nanosheets by physical mixing method. The prepared samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV-vis diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy and nitrogen adsorption-desorption isotherms. To investigate the effect of WC loading on the photocatalytic performance, the degradation of Rhodamine B (RhB) dye was conducted under simulated light. The results indicated that the WC/TiO2 exhibited higher photocatalytic activity than pure TiO2 catalyst. When the WC loading was 10 wt%, the degradation efficiency reached 90.2% within 60 min. The enhanced photocatalytic performance may be attributed to the introduction of WC particles which could react as an electron trap and promote the separation of photogenerated electron-hole pairs of TiO2. Meanwhile, the trapping experiment confirmed that superoxide radical (·O2 - ) and hole (h+) played leading roles in the degradation of RhB.

Characterization of Complexes between Imidacloprid and β-Cyclodextrin: Evaluation of the Toxic Activity in Algae and Rotifers.

The development of new formulations can be driven by the knowledge of host-guest complexes using cyclodextrins which have the ability to include guest molecules within their hydrophobic cavities, improving the physicochemical properties of the guest. To rationally explore new pesticide formulations, the effects of cyclodextrins on the properties of such guest molecules need to be explored. Imidacloprid is a neonicotinoid systemic insecticide used worldwide. In this study, the inclusion complexes of Imidacloprid (IMI) with β-cyclodextrin (β-CD) were prepared in the solid state by co-precipitation and the physical mixing method, with a stoichiometry of 1:1 and 1:2 molar ratios. The obtained products, Imidacloprid:β-cyclodextrin inclusion complex (IMI:β-CD), were characterized in the solid state by Fourier transform-infrared (FT-IR) spectroscopy and X-ray powder diffractometry (XRD). In solution, the 1:1 stoichiometry for the inclusion complexes was established by the Job plot method, and the binding constant of IMI:β-CD was determined by UV-vis titration. The toxicity was determined in producers and primary consumers of the freshwater trophic chain, the green alga Raphidocelis subcapitata and the rotifer Brachionus calyciflorus, respectively. The results indicated that Imidacloprid forms inclusion complexes with CDs showing improved physicochemical properties compared to free Imidacloprid. The formation of the inclusion complex reduced the chronic toxicity in rotifers when IMI concentrations were close to those of environmental concern (tenths/hundredths of micromoles/L). Therefore, CD inclusion complexes could provide important advantages to be considered for the future industrial production of new formulations.

Grafting and Solubilization of Redox-Active Organic Materials for Aqueous Redox Flow Batteries.

This study concerns the development of sustainable design strategies of aqueous electrolytes for redox flow batteries using redox-active organic materials. A green spontaneous grafting reaction occurs between a redox-active organic radical and an electrochemically activated structural modifier at room temperature through a simple mixing step. Then, a physical mixing method is used to formulate a structured aqueous electrolyte and enables aqueous solubilization of the organic solute from below 0.5 to 1.5 m beyond the conventional dissolution limit. The as-obtained concentrated mixture can be readily used as catholyte for a redox flow battery. A record high discharge cell voltage (1.6 V onset output voltage) in aqueous non-hybrid flow cell is attained by using the studied electrolytes.

Exploration of the Safety and Solubilization, Dissolution, Analgesic Effects of Common Basic Excipients on the NSAID Drug Ketoprofen.

Since its introduction to the market in the 1970s, ketoprofen has been widely used due to its high efficacy in moderate pain management. However, its poor solubility and ulcer side effects have diminished its popularity. This study prepared forms of ketoprofen modified with three basic excipients: tris, L-lysine, and L-arginine, and investigated their ability to improve water solubility and reduce ulcerogenic potential. The complexation/salt formation of ketoprofen and the basic excipients was prepared using physical mixing and coprecipitation methods. The prepared mixtures were studied for solubility, docking, dissolution, differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), in vivo evaluation for efficacy (the writhing test), and safety (ulcerogenic liability). Phase solubility diagrams were constructed, and a linear solubility (AL type) curve was obtained with tris. Docking studies suggested a possible salt formation with L-arginine using Hirshfeld surface analysis. The order of enhancement of solubility and dissolution rates was as follows: L-arginine > L-lysine > tris. In vivo analgesic evaluation indicated a significant enhancement of the onset of action of analgesic activities for the three basic excipients. However, safety and gastric protection indicated that both ketoprofen arginine and ketoprofen lysine salts were more favorable than ketoprofen tris.

Valorization of Agricultural Waste as a Chemiresistor H2S-Gas Sensor: A Composite of Biodegradable-Electroactive Polyurethane-Urea and Activated-Carbon Composite Derived from Coconut-Shell Waste.

In this study, a high-performance H2S sensor that operates at RT was successfully fabricated using biodegradable electroactive polymer-polyurethane-urea (PUU) and PUU-activated-carbon (AC) composites as sensitive material. The PUU was synthesized through the copolymerization of biodegradable polycaprolactone diol and an electroactive amine-capped aniline trimer. AC, with a large surface area of 1620 m2/g and a pore diameter of 2 nm, was derived from coconut-shell waste. The composites, labeled PUU-AC1 and PUU-AC3, were prepared using a physical mixing method. The H2S-gas-sensing performance of PUU-AC0, PUU-AC1, and PUU-AC3 was evaluated. It was found that the PUU sensor demonstrated good H2S-sensing performance, with a sensitivity of 0.1269 ppm-1 H2S. The H2S-gas-sensing results indicated that the PUU-AC composites showed a higher response, compared with PUU-AC0. The enhanced H2S-response of the PUU-AC composites was speculated to be due to the high surface-area and abounding reaction-sites, which accelerated gas diffusion and adsorption and electron transfer. When detecting trace levels of H2S gas at 20 ppm, the sensitivity of the sensors based on PUU-AC1 and PUU-AC3 increased significantly. An observed 1.66 and 2.42 times' enhancement, respectively, in the sensors' sensitivity was evident, compared with PUU-AC0 alone. Moreover, the as-prepared sensors exhibited significantly high selectivity toward H2S, with minimal to almost negligible responses toward other gases, such as SO2, NO2, NH3, CO, and CO2.

KxCo1.5−0.5xFe(CN)6/rGO with Dual−Active Sodium Ion Storage Site as Superior Anode for Sodium Ion Battery

The unique and open large frame structures of prussian blue analogues (PBA) enables it for accommodating a large number of cations (Na+, K+, Ca2+, etc.), thus, PBA are considered as promising electrode materials for the rechargeable battery. However, due to the chemical composition, there are still many alkaline metal ions in the gap within the framework, which puts multivalent metals in PBA in a low valence state and affects the sodium storage performance. To improve the valence of metal ions in PBA materials, precursors prepared by co-precipitation method and hydrothermal method are used to synthesis KxCo1.5-0.5xFe(CN)6 through further chemical oxidation. Through the introducing of reduced graphene oxide (rGO) with excellent conductivity by a simple physical mixing method, the cycle stability and rate performance of the PBA material can be further improved. The K0.5Co1.2Fe(CN)6·2H2O/rGO anode prepared with 2 h hydrothermal time and further chemical oxidation, named as KCoHCP-H2-EK/rGO, exhibits a super electrochemical performance, delivering initial charge/discharge capacities of 846.7/1445.0 mAh·g-1, and a capacity retention of 58.2% after 100 cycles at a current density of 100 mA·g-1. The KCoHCP-H2-EK/rGO outstanding electrochemical behaviors are attributed to the unique dual-active site structure properties and the improved surface conductance of materials by rGO components.

Dual-mode luminescence anti-counterfeiting and white light emission of NaGdF4:Ce,Eu,Tb/carbon dot hydrophilic nanocomposite ink.

NaGdF4:Ce,Eu,Tb nanocrystals were successfully prepared by a one-step hydrothermal method with Ce3+ ions as sensitizers, Eu3+ and Tb3+ ions as activators, and polyethylenimine (PEI) as surfactants. Color-adjustable fluorescence emission was achieved by the energy transfer effect between rare earth ions. Blue fluorescent carbon quantum dots (CDs) with a double UV response under 254 nm and 365 nm excitation were synthesized by a one-step hydrothermal method. A hydrophilic NaGdF4:Ce,Eu,Tb/CD composite ink was prepared by an easy physical mixing method. Because of the electrostatic self-assembly effect, the color adjustable luminescence was achieved in a few seconds, and the white light emission with color coordinates of (0.32, 0.32) was obtained. A dual-mode luminescence anti-counterfeiting pattern was designed and achieved by excitation with ultraviolet light at 254 nm and 365 nm.

Enhanced photocatalytic performance of Z-scheme TiO2/g-C3N4 heterojunction towards degradation of Rhodamine B

Nanoflower-like rutile TiO2 was synthesized by hydrothermal method and graphitic carbon nitride (g-C3N4) was prepared by thermal polycondensation of thiourea. Z-Scheme TiO2/gC3N4 photocatalysts with different mass ratios were prepared via a simple physical mixing method. The crystal structure, morphology, chemical states and optical properties of the samples were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), photoluminescence (PL) spectroscopy and UV–vis diffuse reflectance spectroscopy (DRS). The photocatalytic activity of catalysts was evaluated by the degradation of Rhodamine B (RhB) under simulated solar irradiation. Compared with pure g-C3N4 and TiO2, all TiO2/g-C3N4 composites exhibited higher photocatalytic activity, and the highest photocatalytic degradation efficiency of 95 % was achieved when the mass ratio of TiO2 and g-C3N4 was 1:3. The enhanced photocatalytic activity of the TiO2/g-C3N4 composites was attributed to the formation of Zscheme heterojunction between g-C3N4 and TiO2.

Catalytic oxidation of vinyl chloride over Co–Ce composite oxides derived from ZIF-67 template: Effect of cerium incorporation

Transition metal oxides are regarded as an economical and efficient catalytic alternate for catalytic oxidation of volatile organic compounds (VOCs) emissions. The morphological decoration and the incorporation of extrinsic metals were demonstrated to be effective strategies for achieving noticeable catalytic improvement. In this work, a novel Co–Ce composite oxides catalyst was obtained by the pyrolysis of ZIF-67 template with the impregnation of certain cerium cations (denoted as ZIF-CoCe). Compared with the reference Co–Ce composite oxides by the sol-gel (denoted as SG-CoCe) and physical mixing (denoted as MIX-CoCe) methods, ZIF-CoCe delivers significantly higher catalytic activity for vinyl chloride oxidation, which are demonstrated to be closely related with its superior redox capacity, more abundance of surface active Co3+ sites and adsorbed active oxygen species from oxygen vacancies. In addition, the unique cage-like morphological feature of the Co-based catalysts derived from ZIF-67 template plays a crucial function in kinetically facilitating the mass transfer of catalytic reaction and promoting the catalytic VC oxidation activity. With regard to in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTs) analysis, enol and carboxylic acid species are identified to be the key organic intermediates during catalytic vinyl chloride oxidation.

Ternary nanocomposite of GQDs-polyFc/Fe3O4/PANI: Design, synthesis, and applied for electrochemical energy storage

Redox-active and conductive polymers and transition metal oxides are appearing group of faradaic battery-type electrode materials that exhibit improved electrochemical properties in supercapacitors. Herein, we report a new class of ferrocenyl-based nanocomposite electrodes for the development of high-performance supercapacitors using a simple physical mixing method of redox active ferrocenyl modified GQDs with conductive polymer including PANI and Fe3O4. Having the popular redox-active organometallic compound like (Fc), PANI, and Fe3O4 as integrated constituent components, the obtained electrode materials exhibit remarkably charge storage and delivery capabilities. The structural properties of the electrode materials investigate by appropriate analyses. The highest capacity, energy density, and power density are to be 295 mAh g−1, 62.1 Wh kg−1 and 4140 W kg−1 for the nanocomposite, respectively. These results which can be attributed to the synergistic behavior of the different types of electrode materials in the hybrid nanocomposites, leading to the improved electrochemical performance. In addition, the cycling performance is tested with 5000 long cycles. The retention of charge storage (91.45%) after 5000 cycles at a current density of 1 A g−1 shows the great potential of GQDs-PolyFc/Fe3O4/PANI nanocomposites as electrode materials for future energy storage technologies. Finally, we conclude with some suggestions for future work.

Fabrication and photocatalytic performance of WO3/TiO2 heterojunction composites

The rutile TiO2 microspheres and WO3 nanosheets were both synthesized via the hydrothermal treatment and the type-II WO3/TiO2 heterojunction with different mass ratios (1:2, 1:5, and 1:8) was prepared by a simple physical mixing method. The photocatalytic performance of the photocatalysts was investigated by the degradation of Rhodamine B (RhB) dye under simulated sunlight irradiation. Compare with pure TiO2 and WO3, the WO3/TiO2 with a mass ratio of 1:5 exhibited the highest photocatalytic efficiency of 91.5% within 60 min. The active species trapping experiment revealed that holes (h+) and superoxide radical (·O2−) played main roles in the degradation process. The unique type-II WO3/TiO2 heterojunction not only extended the light absorption range, but also promoted charge carriers transfer and separation, leading to the enhancement of photocatalytic activity.

Multifunctionality of AlBaFe12O19 /CoZnFe2O4 hybrid nanocomposite: Promising structural, elastic, morphological, compositional, optical, and magnetic properties

A detailed report on the influence of Aluminum doped Barium Hexaferrite (ABH) on structure, elasticity, morphology, composition, and optical and magnetic behavior of hybrid ABH-CZF (AlBaFe12O19)1-x/(CoZnFe2O4) x with X = 0.1, 0.2, 0.3, 0.4 nanocomposites is presented. A new study on the role of ABH in the composite made by the physical mixing method. The composites were characterized by XRD, SEM, EDAX, FTIR, UV, PL, and VSM analysis. XRD confirms the formation of hexagonal and spinel structures in the composite along with their cell volume, lattice parameters, stress, strain, and other structural parameters. Elastic parameters and Debye temperature were measured using FTIR. The composite AC 60–40 is found best suited for high-density optical storage devices and as lead-free radiation shielding materials. From the UV analysis, Both the direct and indirect band gap energies are found to be increasing with increasing ABH concentration. The overall structural and optical properties also prove that the material can be used in tunable photonic applications. The refractive index of the composite is between 3.0 and 3.2, which can be used for photo-electrochemical cells, optical detectors, or reflectors. Magnetic properties examined using VSM showed a decrease in Ms, Mr, and Hc values along with ABH concentration which may be suitable for data storage applications such as rewritable storage hard drives. The maximum values for Ms (7.85 emu/g), Mr (20.44 emu/g), and Hc (2.01 kOe) are found for AC90-10 nanocomposite material. By plotting loop width (ΔH) versus magnetization (M), the magnetic interaction between the composite is studied.

Gliclazide in Binary and Ternary Systems Improves Physicochemical Properties, Bioactivity, and Antioxidant Activity

The poor solubility of the antidiabetic drug gliclazide (Glc) is due to its hydrophobic nature. This research is aimed at improving Glc's solubility and drug release profile, as well as at investigating additional benefits such as bioactivity and antioxidant activity, by forming binary complexes with HPβCD at different w/w ratios (1 : 1, 1 : 2.5, 1 : 4, and 1 : 9) and ternary complexes with HPβCD and Tryp at 1 : 1 : 1, 1 : 1 : 0.27, 1 : 2.5 : 0.27, 1 : 3.6 : 3.6, 1 : 4 : 1, and 1 : 9 : 1, respectively. Complexes were prepared by the physical mixing (PM) and solvent evaporation (SE) methods. The prepared inclusion complexes were meticulously characterized by X-ray diffractometry (XRD), scanning electron microscopy (SEM), and attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectra. To verify our findings, the inclusion complexes were evaluated by equilibrium solubility, in vitro drug release profile, kinetic models, and antidiabetic and antioxidant activities in animal models. Our results demonstrated that the solubility and drug release profile were found to be enhanced through binary as well as ternary complexes. Notably, ternary complexes with a ratio of 1 : 9 : 1 showed the highest solubility and drug release profile compared to all other preparations. Data on antioxidant activity indicated that the ternary complex had the higher total antioxidant status (TAS), superoxide dismutase (SOD), and catalase (CAT) activity than the binary complex and Glc alone, in contrast to the diabetic group. In vivo antidiabetic activity data revealed a high percentage reduction in the blood glucose level by ternary complexes (49-52%) compared to the binary complexes (45-46%; p ≤ 0.05). HPβCD and Tryp provide a new platform for overcoming the challenges associated with poorly soluble Glc by providing greater complexing and solubilizing capabilities and imparting ancillary benefits to improve the drug's antidiabetic and antioxidant activities.

Evaluation of Synthesis Method of Fe Loaded Amorphous Silica on the Adsorption of Glyphosate

Amorphous silica from sugarcane bagasse ash (Si-BA) was extracted and used as a support for iron (Fe). The FeSO4 was loaded onto the Si-BA by 3 different methods consisting of refluxing (RF), incipient wetness impregnation (IWI) and physical mixing (PM) methods. The prepared materials used as glyphosate adsorbents were Fe/Si-BA-RF, Fe/Si-BA-IWI and Fe/SI-BA-PM. All adsorbents were further studied by several techniques. There were X-ray diffraction (XRD), energy dispersive X-ray fluorescence (ED-XRF), N2 adsorption-desorption, diffused reflected UV-Visible (DR-UV-Vis) techniques and pH Drift method. The Fe was highly dispersed onto the Si-BA with Fe loading of approximately 2.36-2.55%wt. The Fe/Si-BA-IWI and Fe/Si-BA-PM exhibited a large amount of FexOy oligomer and Fe2O3 species as compared to the Fe/Si-BA-RF. Then, the glyphosate adsorption kinetic was further studied over the Si-BA and all Fe loaded Si-BA. The adsorption kinetic of glyphosate could be described by pseudo-second order kinetic model for all adsorbents. Moreover, the Langmuir and Freundlich isotherm models were applied to study the adsorption isotherms. All adsorbents were fitted well with the Freundlich isotherm model. Based on the Freundlich isotherm, the relative adsorption capacity of the adsorbents could be determined from the Freundlich isotherm constant (KF). The Fe/Si-BA-IWI provided a higher KF value than Fe/Si-BA-PM, Fe/Si-BA-RF and Si-BA, respectively. As the results, the synthesis method of Fe loaded amorphous silica affected the glyphosate adsorption capacity. The highest capacity of Fe/Si-BA-IWI was attributed to its predominately observed FexOy oligomer and Fe2O3 species.

SARS-CoV-2 main protease (3CLpro) interaction with acyclovir antiviral drug/methyl-β-cyclodextrin complex: Physiochemical characterization and molecular docking

During the current outbreak of the novel coronavirus disease 2019 (COVID-19), researchers have examined several antiviral drugs with the potential to inhibit the proliferation of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The antiviral drug acyclovir (AVR), which is used to treat COVID-19, in complex with methyl-β-cyclodextrin (Mβ-CD) was examined in the solution and solid phases. UV–visible and fluorescence spectroscopic analyses confirmed that the guest (AVR) was included inside the host (Mβ-CD) cavity. A solid inclusion complex of AVR was prepared by co-precipitation, physical mixing, kneading, and bath sonication methods at a 1:1 ratio of Mβ-CD:AVR. The prepared Mβ-CD:AVR inclusion complex was characterized using Fourier transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM) analysis. Phase solubility studies indicated the Mβ-CD:AVR inclusion complex exhibited a higher stability constant and linear enhancement in AVR solubility with increasing Mβ-CD concentrations. In silico analysis of the Mβ-CD/AVR inclusion complex confirmed that AVR drugs show potential as inhibitors of SARS-CoV-2 3C-like protease (3CLpro) receptors. Results obtained using the PatchDock and FireDock servers indicated that the most favorable docking ligand was Mβ-CD:AVR, which interacted with SARS-CoV-2 (3CLPro) protease inhibitors with high geometric shape complementarity scores (2522 and 5872) and atomic contact energy (-313.77 and −214.70 kcal mol−1). Our results suggest that the Mβ-CD/AVR inclusion complex inhibits the main protease of SARS-CoV-2, although further wet-lab experiments are needed to verify these findings.