Values Of ΔG Research Articles

Predictive Modeling and Adsorption Behavior, Kinetics, and Thermodynamic Studies of <i>Anthocleista grandiflora </i>Leaf Extract for Corrosion Inhibition of Carbon Steel in Seawater

This study investigates the corrosion inhibition performance of Anthocleista grandiflora leaf (AGL) extract on carbon steel in seawater, considering the effects of temperature, immersion time, and inhibitor concentration. Predictive modeling, adsorption behavior, and the kinetics and thermodynamics of the inhibition process were examined. The weight loss technique,characterization techniques combined with response surface methodology (RSM), revealed that the AGL extract follows the Langmuir adsorption model, exhibiting physical adsorption with ΔG values between −16.24 to −15.49kJ/mol, indicating spontaneous and endothermic inhibition. The thermodynamic parameters entropy (−198.87 to −52.58 J/mol), enthalpy (20.42 to 53.42 kJ/mol), and activation energy (13.68 to 56.32 kJ/mol further support this. The corrosion reaction follows first-order kinetics, with the half-life decreasing as the rate constant and extract concentration increase.The SEM images revealed that the AGL extract formed a protective surface layer on the mild steel, effectively preventing pitting. This protective effect became more pronounced as the concentration of the extract increased. RSM optimization identified optimal conditions for maximum inhibition efficiency (98.70%) and corrosion rate (0.058 mm/y) at 800 ppm, 303 K, and 45 days, with a prediction accuracy of 95%, making it suitable for application in the oil and gas industry.

Methylene Blue Adsorption Using Boric Acid Functionalized Activated Carbon: Kinetics, Isothermal, and Thermodynamic Studies

AbstractIn this study, the activated carbon (AC) was prepared from Sesbania sesban plant stem. Boric acid (H3BO3) was used as an activating agent. During calcination, the optimized temperature was kept upto 500 °C for 2 h. The prepared adsorbents were characterized using various techniques such as FT‐IR, scanning electron microscopy, energy dispersive x‐ray spectroscopy, and thermogravimetric analyzer. The prepared adsorbents were used for the removal of methylene blue (MB) dye adsorption. The adsorption experiments were conducted at different pHs such as (2–11), doses (0.0025–0.020 mg), times (30–300 min), MB initial concentrations (100–600 mg L−1), and temperatures (298–318 K), respectively. The maximum MB uptake capacity of the prepared adsorbent was 1380 mg g−1 under optimized adsorption conditions. Furthermore, the kinetic study is well described by pseudo‐second order, whereas the isothermal study showed the Freundlich isotherm was better followed by the equilibrium data. Based on thermodynamic studies, the negative values of ΔG° and ΔH° revealed that the MB adsorption process is spontaneous and exothermic in nature. However, the negative ∆Sxg° value indicates that solid‐solute interaction decreased randomness in the adsorption systems. The overall studies of AC showed that it was better to remove MB from an aqueous solution.

Comprehensive assessment of schiff base derived from 4-Chloroaniline and 2-Formylphenol: Molecular architecture, experimental with computational bioactivity profiling, emphasizing anticancer efficacy against pulmonary and mammary carcinoma cell models

This study thoroughly analyses the structural and biological properties of a Schiff base compound synthesized from the condensation of 2-formyl phenol and 4-chloroaniline. Single crystal X-ray diffraction examination indicated that the compound crystallizes in the monoclinic space group P21/c, with unit cell parameters a = 13.4232(15) Å, b = 5.7860(6) Å, c = 14.699(2) Å, β = 106.048(6) °, and Z = 4. The molecular structure has an E configuration around the C = N double bond, with a bond length of 1.266(2) Å, and includes an intramolecular O—H⋯N hydrogen bond. Hirshfeld surface analysis elucidated intermolecular interactions inside the crystal lattice, emphasizing dominant hydrogen-hydrogen, hydrogen-chlorine, and carbon-hydrogen contacts. The chemical exhibited concentration-dependent antioxidant and anti-inflammatory effects. Studies on DNA interactions indicate van der Waals forces between the ligand and nucleic acid, whereas it demonstrated considerable binding affinity for BSA with a ΔG value of -6.9 kcal/mol. ADME study revealed values within the recommended range, indicating advantageous pharmacokinetic characteristics. PASS filter-based cytotoxicity predictions indicated significant anti-cancer efficacy against breast adenocarcinoma, small cell lung carcinoma, and lung cancer. Toxicological assessments in diverse models indicated no possible irritation to skin and ocular tissues, highlighting its safety profile for therapeutic use. This research advances our comprehension of Schiff bases with halogen substituents and their prospective uses in chemistry and biology.

Exploring the adsorption of Catechol and Resorcinol onto Croton caudatus activated carbon: An integrated experimental and theoretical approach

The present work aimed to examine the process for adsorption of Catechol (CT) and Resorcinol (RS) onto activated carbon that was obtained from Croton caudatus biomass (CAB). Using a batch method, the maximum removal efficiencies of 99.23 % for CT and 98.68 % for RS was achieved at adsorbent dosage-0.2 g L-1, reaction time-60 min; concentration-100 mgL-1 CT and 80 mgL-1 RS; and pH 6.0 CT and pH 4.0 RS, respectively. A maximum equilibrium adsorption of 56.05 mgg-1 and 61.85 mgg-1 was achieved at pH 6.0 and pH 4.0 for CT and RS. The adsorption behavior of both adsorbates on activated carbon were best described by the Langmuir model (correlation coefficients (R2) = 0.996 for CT and 0.995 for RS) and the pseudo-second order kinetic model. The values of ΔG, ΔS, and ΔH suggest that the adsorption process is spontaneous and endothermic. Additionally, the adsorption process is easily reversible, enabling the reuse of the adsorbate even after fifth cycle. Further, density functional theory (DFT) simulations demonstrated that the CT and RS adsorption onto the AC adsorbent is favorable. Among the oxygen functional groups analysed, the carboxyl group showed the greatest effect on the adsorption process, exhibiting the most negative adsorption energy at -44.869 (CT) and -45.082 kJmol-1 (RS), respectively. Therefore, the activated carbon derived from CAB has significant potential for effectively removing phenolic contaminants from wastewater.

Transition metal-modified armchair graphene network for high-performance hydrogen evolution reaction catalysts

This study explores the structural, electronic, and catalytic properties of armchair hexagonal graphene networks (AHGN) modified with single transition metal (TM) atoms from Period V. Substitutions of Ag, Mo, Nb, Pd, Rh, Ru, Tc, Y, and Zr were investigated, revealing significant changes in bond lengths, bond angles, and dihedral angles. The binding energies indicate that TM substitutions do not drastically destabilize AHGN, suggesting potential applications requiring modified electronic properties. Electronic investigations showed that TM substitutions influence the partial density of states (PDOS) and energy gaps (ΔE), with Tc significantly reducing ΔE, indicating a shift towards metallic behavior. Mulliken charge analysis highlighted the electron density redistribution around TM atoms and edge carbons, enhancing electronic conductivity and chemical reactivity. Based on the results, AHGN-Rh-H, AHGN-Pd-H, and AHGN-Mo-H demonstrate the most efficient catalytic performance for the hydrogen evolution reaction (HER), with ΔG values comparable to platinum, underscoring their potential for practical hydrogen production applications. Conversely, materials like AHGN-Nb-H and AHGN-Zr-H exhibit higher ΔG values, indicating lower efficiency for HER. Global reactivity parameters (GRPs) analysis revealed AHGN-Tc with the most negative chemical potential (−4.010 eV) and highest electronegativity (4.010 eV), indicating strong electron-accepting and electron-attracting abilities. These findings underscore the potential of TM-substituted AHGN for advanced electronic applications and efficient hydrogen production.

Chitosan-NiFe2O4 Nanocomposite Synthesis for Effective Removal of Pb(II) and Zn(II) from Aqueous Solution

The purpose of present work is to synthesize and investigate the use of chitosan-based nanobiocomposites integrated with magnetic nanoparticles (NiFe2O4) for the adsorptive removal of Pb(II) and Zn(II) ions from aquatic media. The research is focused on addressing the urgent global problem of heavy metal pollution, especially in aquatic environments, with effective and sustainable solutions. Chitosan nanoparticles are prepared using an ionic gelation method, which are then used to synthesize a magnetic nanobiocomposite via ultrasonication and chemical co-precipitation with Ni and Fe precursors. The structural, morphological, and elemental properties of the resultant chitosan-NiFe2O4 nanobiocomposite (Fe/Ni@Chitosan NCs.) are characterized using XRD, FTIR, and Electron Microscopy (TEM and FE-SEM). The adsorption tests were conducted in a batch system, with varying contact times, pH levels, adsorbent dosages, and temperatures. The experimental adsorption of Pb(II) and Zn(II) ions showed a good fit with model of Langmuir. The nanocomposite's computed Langmuir maximum adsorption capacity (qmax) values were (91.0581, 90.7080) mg/g for Pb(II) at pH (4.0±0.01) and Zn(II) at pH (6.0±0.01), respectively, at a temperature of 45°C. The thermodynamic assessment involved the determination of change of Gibbs free energy (ΔG), change of enthalpy (ΔH), and entropy ΔS. The observation of a positive ΔH value implies that the interaction between Pb(II) or Zn(II) adsorbed by Fe/Ni@Chitosan NCs is endothermic. On the other hand, a negative ΔG value suggests that the adsorption of these two ions occurs spontaneously.

Ibuprofen Removal by Aluminum-Modified Activated Carbon (AC@Al) Derived from Coconut Shells

In this study, a new composite adsorbent consisting of aluminum-modified activated carbon (abbreviated hereafter AC@Al) was synthesized for the removal of the Ibuprofen compound (IBU), a non-steroidal anti-inflammatory drug (NSAID). Coconut shells were used as a source material for activated carbon, which was then modified with AlCl3 to improve its properties. Adsorbent dosage, pH and initial IBU concentration, as well as contact time and temperature, are some of the factors affecting adsorption that were investigated in this work. Specifically, at pH 2.0 ± 0.1 with the application of 0.5 g/L of AC@Al in 100 mg/L of IBU, more than 90% was removed, reaching 100% with the addition of 1.0 g/L of the adsorbent. The IBU kinetic data followed the pseudo-second-order kinetic model. Non-linear Langmuir, Freundlich, Sips and Redlich–Peterson isotherm models were used to interpret the adsorption. According to the correlation coefficient (R2), the Langmuir model was found to best match the experimental data. The maximum adsorption capacity (Qmax) according to the Langmuir model was found to be as high as 2053 mg/g. The positive values of ΔH0 (42.92 kJ/mol) confirmed the endothermic nature of the adsorption. Due to the increasing values of ΔG0 with temperature, the adsorption of IBU onto AC@Al proved to be spontaneous. Also, the adsorbent was regenerated and reused for five cycles. This study shows that AC@Al could be used as a cost-effective adsorbent.

Corrosion Inhibition and Adsorption Behaviour of Centrosema pubescens Leaf Extract for Copper in HCl Solution

Study’s Excerpt In this study, Centrosema pubescens leaf extract (CPE) has been confirmed as eco-friendly and efficient green inhibitor for copper corrosion in hydrochloric acid. Detailed thermodynamic analysis, revealed that CPE adsorption follows a Freundlich isotherm model. SEM-EDX and FTIR characterizations confirmed the formation of a protective layer confirming the potentials of the plant extracts in sustainable corrosion prevention. Full Abstract The anti-corrosion behaviour of Centrosema pubescens leaf extract (CPE) on copper in 1.5 M hydrochloric acid was investigated using weight loss method at different temperatures, followed with scanning electron microscopy (SEM) surface characterization connected with energy dispersive X-ray spectroscopy (EDX). The Fourier transform infrared spectrum of CPE was obtained. CPE inhibition effectiveness depends on the temperature and its concentration. CPE restrains the copper corrosion with 94.26 % inhibition efficiency at 1.0 g/L of CPE and at 303 K. For the CPE-inhibited system, a higher activation energy (Ea) value (range of 31.09 to 38.70 kJmol-1) compared to 20.34 kJmol-1 of the blank solution was obtained. The reaction process is spontaneous and endo thermic, as indicated by the ΔH, ΔS and ΔG values calculated. CPE adsorption behaviour fitted best into Freundlich isotherm.

Designing plausible catalysts for synthesis of zingerone from vanillin and acetone via aldol condensation reaction on O-terminated M3C2-MXenes

Herein, high-performance O-terminated M3C2 MXene catalysts were screened for the synthesis of zingerone using vanillin and acetone. The electrochemical and electronic properties of O-terminated ordered MXenes in the form of M3C2O2(H) [M = Ti, V, and Cr (3d); Zr, Nb, and Mo (4d); and Hf, Ta, and W (5d)] were investigated using first principle density functional theory (DFT) calculations. These calculations revealed 37 stable candidates based on their negative binding energy values of ΔG*H and three O-terminated M3C2 MXene candidates with superior zingerone synthesis activity than pure precious metal (platinum), a UL > −0.4 V can guarantee high activity and low energy consumption during zingerone synthesis. Ti3C2O (FCC)), Hf3C2O2 (HCPFCC), and Nb3C2O2 (HCPHCP) exhibited higher catalytic activity than other candidates, and their performances were competitive for zingerone synthesis, with low limiting potentials of −0.37, −0.27, and −0.35 V, respectively. Zingerone synthesis via the protolysis reaction between vanillin and acetone includes two paths, i.e., induced protolysis and direct protolysis via the aldol condensation reaction. Multiple descriptors were used to evaluate and screen promising candidates for the synthesis of zingerone. For example, ΔG(*vanillin*acetone), and Bader charge, and d-band center analyses revealed the origin of zingerone synthesis activity based on binding energy and electronic structure. Importantly, binding energy and electronic structure have a strong intrinsic linear scaling relationship that can be used to screen for the optimal catalyst by controlling the scaling relationship between the intermediate binding energy and electronic properties. Indicating a scaling relationship and volcano plot were established based on ΔG(*vanillin+*acetone) and ΔG[*zingiberone] depending on Limiting potential (UL). Finally, we proposed a method for directly inducing protolysis during the aldol condensation reaction, which may be widely applicable to different biomass-derived carbonyl compounds, yielding chemicals and medicinal compounds through biomass valorization.

Removal of Ibuprofen from Aqueous Solutions by Using Graphene Oxide@MgO

In this study, a new composite adsorbent, namely magnesium oxide modified graphene oxide (hereafter abbreviated GO@MgO), was prepared for the removal of Ibuprofen (IBU), a non-steroidal anti-inflammatory drug (NSAID) compound. Graphene oxide was modified with MgO to improve its properties. Several factors important for the evolution of the adsorption process were investigated, such as the dose of the adsorbent, the pH, and the initial IBU content, as well as the duration of the procedure and temperature. According to the results obtained, it was found that at pH 3.0 ± 0.1, by applying 0.5 g/L GO@MgO to 100 mg/L IBU, more than 80% was removed, reaching 96.3% with the addition of 1.5 g/L adsorbent in 24 h. After 30 min, the equilibrium was reached (77% removal) by adding 0.5 g/L of GO@MgO. This study proves that GO@MgO is capable of economical and efficient adsorption. The IBU kinetic data followed the pseudo-second-order kinetic model. Langmuir and Freundlich isotherm models were used to interpret the adsorption, but the Freundlich model described the adsorption method more accurately. The positive values of ΔH0 (14.465 kJ/mol) confirm the endothermic nature of the adsorption. Due to the increase of ΔG0 values with temperature, the adsorption of IBU on GO@MgO is considered to be spontaneous.

A Computational Study of Heteroatom Analogues of Selenoxide and Selenone syn Eliminations.

Selenoxide syn elimination is a widely used method for the synthesis of alkenes because it proceeds under exceptionally mild conditions, typically with excellent regio- and stereoselectivity. Surprisingly, hetero-selenoxide eliminations, where one or both olefinic carbon atoms are replaced with heteroatoms, have been little investigated, and their selenonyl counterparts even less so. A variety of such reactions, where the heteroatoms included combinations of O, N and S, as well as C, were investigated computationally. Selenoxides typically have lower activation energies and are slightly endothermic, while the corresponding selenones display higher activation energies and are exothermic in the gas state. The results are consistent with concerted, five-centre processes, leading to the formation of dioxygen, aldehydes, diazenes and imines from seleninyl or selenonyl peroxides, esters, hydrazines and amines, respectively. The more acidic selenenyl hydrodisulfide analogue undergoes proton transfer to the basic selenoxide oxygen atom instead of concerted elimination, resulting in the formation of a zwitterion. However, the formation of the corresponding selenonyl zwitterion is disfavoured compared to concerted syn elimination. The effects of solvents were also computed along with changes in enthalpy, entropy and free energy. Solvent effects were variable, while free energy calculations indicated overall ΔG values ranging between 3.60 and -32.12 kcal mol-1 for the syn eliminations of methyl methanethioseleninate and methaneperoxyselenonic acid, respectively. These computations suggest that the olefin-forming selenoxide syn elimination may be more general than currently understood and that replacement of the two carbon atoms with heteroatoms can lead to viable processes.

Atypical Exon 2/3 Mutants G48C, Q43K, and E37K Present Oncogenic Phenotypes Distinct from Characterized NRAS Variants.

NRAS belongs to the RAS family of GTPases. In colorectal cancer (CRC), NRAS mutations are rare compared to KRAS, but may lead to worse outcomes. We report the functional characterization of the novel NRAS mutants-G48C, Q43K, and E37K-identified in Filipino young-onset CRC patients. Unlike previously characterized NRAS mutants with no apparent effects on cell proliferation, these mutants enhanced proliferation of both HCT116 and NIH3T3 cells. This was confirmed in 3D spheroid assays to mimic the spatial organization of cells. G48C and E37K showed apoptosis resistance in both cell lines, and Q43K showed resistance in HCT116 cells. All three showed no effect on cellular migration in NIH3T3, but G48C enhanced the migration rate of HCT116 cells. Actin staining of NIH3T3 cells expressing the mutants showed a shrunken cytoplasm and transient structures associated with motility and invasiveness. Docking simulations show that GDP is only able to bind fully within the binding pocket of wild-type NRAS, but not in the mutants. Further, G48C, Q43K, and E37K all have less negative ΔG values, indicating a weaker GDP-binding affinity compared to wild-type NRAS. Taken together, the results suggest that oncogenic readouts of NRAS mutants are codon- and mutation-specific, with potential repercussions on the aggressiveness, resistance, and therapeutic response.

Synthesis and characterization of guar gum xanthate derivative super adsorbent hydrogel for the capturing of heavy metal ions from wastewater

The Guar Gum Xanthate based hydrogel GGmX-g-poly(AA-co-HEMA) has been successfully synthesized by using the graft copolymerization of two monomers, acrylic acid (AA) and 2-hydroxyethyl methacrylate (HEMA) hydrogel. The synthesis follows the free-radical graft polymerization method. UV-visible spectroscopy (UV), Thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), Point zero charge (PZC), and field emission scanning electron microscopy (FESEM) were employed for the characterization of the synthesized hydrogel. This hydrogel has shown a high swelling ratio of 430.2 g/g and retention of 75.82% in distilled water which is a notable result. By using GGmX-g-poly(AA-co-HEMA) hydrogel, the maximum percentage of heavy metal ions removal from wastewater was found to be 98.5(±1.5)% and 97.1(±1.5) at optimum pH 6 and 6.5 for Cu2+ and Ni2+ solutions respectively. The Langmuir adsorption isotherm fits best for the adsorption data indicating a monolayer adsorption with maximum adsorption capacity of 423.72 (±26.1) mg/g and 404.85 (±31.4) mg/g for Cu2+ and Ni2+ ions respectively. The pseudo-second-order kinetic model provides the most accurate depiction of adsorption kinetics with rate constant 9.1 × 10−4 (±1.37×10−4)g/(mg.min) for Cu2+ and 8.3 × 10−4 (±1.24×10−4)g/(mg.min) for Ni2+ ions, respectively. The negative ΔG value (-4.75 kJ/mol for Cu2+ and −3.26 kJ/mol for Ni2+ ions) and positive value of ΔH (57.55 (±5.41) kJ/mol for Cu2+ and 40.60(±5.37) kJ/mol for Ni2+ ions) suggested the process to be spontaneous, endothermic, and feasible. It has been found that the hydrogel has excellent regenerative capacity with the % adsorption has been found to be 84.8% for Cu2+ and 82.4% for Ni2+ ions for the fifth cycle.

Reduction of carbon dioxide to methane and ethanol on the surface of graphyne-like boron nitride (BNyen) monolayer: A DFT study

Recently, scientists have created a novel type of boron nitride material known as BNyen. This material is similar in structure to Graphyne and has a higher N:B ratio than traditional boron nitride due to the addition of boron and nitrogen connecting segments within its units. This material has been studied for its potential as a photocatalyst for reduction of CO2 using DFT approaches. Optical and electronic attributes of BNyen suggest that it has a wider visible-light range and a band gap of 5.69 eV. By adding boron to BNyen, patial distributions of LUMO and HOMO indicate that π network has been extended, resulting in significantly greater photocatalytic efficiency. Upon the adsorption of CO2 on BNyen monolayer, the band gap significantly decreases, indicating a strong interaction between the BNyen and CO2. DFT computations were employed to explore the mechanism of CO2 reduction to a single carbon product catalyzed by BNyen. Based on the ΔG values, the optimized pathway for this reduction is from CO2 to CH4. Additionally, the potential formation of di-carbon products was considered, and based on the free energy values, CH3CH2OH is identified as the final di-carbon product. The Gibbs free energies for potential CO2 reaction pathways on BNyen were calculated, revealing that CO2 can be reduced to CH4 with a low limiting potential of −0.37 V and to CH3CH2OH with a low limiting potential of −0.57 V, both processes being powered by solar energy. In CO2RR, the competing hydrogen evolution reaction (HER) must be considered. The free energy of HER (ΔG = 0.96 eV) is significantly higher than the ΔG of the rate-determining steps for the mono-carbon product (0.37 eV) and the di-carbon product (0.57 eV) on BNyen. Therefore, BNyen effectively suppresses HER during the CO2RR process. This research can serve as a valuable guide for developing novel types of BNyen as appropriate photocatalysts for CO2 reduction reactions (CO2RR).

Thermodynamics-driven metabolic and microbial preference for lactate methanization at different operational temperatures

Lactate-dominant organic acids released from acidified feedstocks inhibit anaerobic digestion processes, which can result in decreased biomethane (CH4) yield or even complete process failure. Herein, this study focus on exploring the effects of temperature (35 °C, 38 °C, 41 °C, 44 °C, 47 °C, 50 °C, and 55 °C) on the thermodynamics of microbial communities to assess the thermodynamics or microbial flora in driving the concurrent bioreactions involved in organic acid degradation. The findings revealed a prevalence of species such as Syntrophaceticus schinkii, DTU014, and Methanosarcina at 38 °C-44 °C. These species are known for their abilities in propionate and butyrate degradations, acetate oxidation, and methanation, respectively. Conversely, at thermophilic temperatures (47 °C, 50 °C, and 55 °C), this study observed higher abundance of thermophilic microorganisms like Defluviitoga and Methanoculleus, although these organisms are adapted to higher temperatures, their lactate utilization and methane production were less efficient than mesophilic species. Despite higher ΔG values for lactate, propionate, and butyrate degradation at 38 °C–44 °C compared with thermophilic temperatures, the relative abundance of functional enzymes (specifically, propionate and butyrate degrading enzymes) was found to be marginally higher than 47 °C–55 °C. As a result, 41 °C–44 °C induced remarkable thermodynamic effects that not only facilitated organic acid degradation but also promoted subsequent methanation, indicating the suitability of these temperatures for the methanation of biowaste acidified by lactate. Overall, this study provides insight into the temperature-dependent response of organic acid degradation, specifically focusing on the mechanisms involved in overcoming energy barriers, shaping the microbial flora, and ultimately improving the efficiency and stability of anaerobic digestion, especially for lactate-acidified feedstock.

Synthesis and characterization of allyl mannitol cross-linker based novel hydrogel for capturing of toxic metal ions from aqueous solution

ABSTRACT Three grades of allyl-mannitol cross-linker-based hydrogel (AMCLHs hydrogel) have been synthesized with the help of acrylic acid and acrylamide monomers using a free radical co-polymerization technique. The three prepared grades of AMCLHs hydrogel have been referred to as AMCLHs-1, AMCLHs-2, and AMCLHs-3, respectively. The prepared AMCLHs hydrogels have been characterized by several analytical techniques viz. Fourier transform infrared (FTIR) spectroscopy, thermogravimetric (TG) analysis, point of zero charge (ΔpHPZC), analysis, and scanning electron microscope (SEM) analysis, respectively. The synthesized hydrogels have been utilized for the elimination of Cu2+ and Co2+ ions from wastewater. The properties of prepared AMCLHs hydrogels, i.e. swelling and water retention ratio have been studied in distilled water under optimized conditions. The maximum swelling ratio of the best grade of hydrogel (AMCLHs-1) has been found to be 400.5 g/g with the water retention ratio of 75.09% during 24 h. These findings indicate the AMCLHs-1 hydrogel has remarkable swelling and water retention capacity. The maximum metal ion removal efficiency of AMCLHs-1 hydrogel from aqueous solutions has been found to be 96.6% for Cu2+ and 94.2% for Co2+ ions under optimum conditions. The experimental data fitted well with the Langmuir and Freundlich adsorption models, revealing maximum adsorption capacities of 431.03 mg/g for Cu2+ ions and 414.93 mg/g for Co2+ ions, respectively. In addition, the rate for the adsorption of Cu2+ and Co2+ ions onto AMCLHs-1 hydrogel follows both Pseudo first and second-order kinetic models. The negative ΔG values indicate that the adsorption process occurs spontaneously, while positive ΔH values suggest that the adsorption process is exothermic in nature. The prepared AMCLHs hydrogel is reusable and exhibits high desorption efficiency with 87.63% for Cu2+ and 85.21% for Co2+ metal ions even after the fourth cycle. Overall, AMCLHs hydrogel is a cost-effective and reusable adsorbent that possesses a significant potential for heavy metal ion removal from aqueous solutions.

Binding characteristics of the major kratom alkaloid, mitragynine, towards serum albumin: Spectroscopic, calorimetric, microscopic, and computational investigations

Mitragynine (MTG) is a prominent indole alkaloid that is present abundantly in Mitragyna speciosa, commonly referred to as kratom. MTG has garnered significant attention due to its selective agonistic characteristics towards opioid receptors and related analgesic effects. In the circulatory system, the in vivo efficacy of MTG is dictated by its interaction with plasma proteins, primarily human serum albumin (HSA). In the present study, we utilized a broad methodology that included spectroscopic, calorimetric, microscopic, and in silico approaches to characterize the interaction between MTG and HSA. Alterations in the UV absorption spectrum of HSA by the presence of MTG demonstrated a ground-state complexation between the protein and the ligand. The Ka values obtained for the MTG–HSA interaction were in the range 103–104 M−1 based on analysis of fluorescence and ITC data, respectively, indicating an intermediate binding affinity. The binding reaction was thermodynamically favorable as revealed by ΔH, ΔS, and ΔG values of −16.42 kJ mol−1, 39.97 J mol−1 K−1, and −28.34 kJ mol−1, respectively. Furthermore, CD spectroscopy results suggested MTG binding induced minimal effects on the structural integrity of HSA, supported by computational methods. Changes in the dimensions of HSA particles due to aggregation, as observed using atomic force microscopy in the presence of MTG. Competitive drug displacement results seemingly suggested site III of HSA located at subdomain IB as the preferred binding site of MTG, but were in inconclusive. However, docking results showed the clear preference of MTG to bind to site III, facilitated by hydrophobic (alkyl and pi-alkyl) and van der Waals forces, together with carbon hydrogen bonds. Additionally, the MTG–HSA complexation was demonstrated to be stable based on molecular dynamics analysis. The outcomes of this study shed light on the therapeutic potential of MTG and can help in the design of more effective derivatives of the compound.

Synthesis of magnetic spinal ferrite CrFe2O4 nanoparticles and uses them to remove lead and cadmium ions from aqueous solutions

Abstract This study deals with the preparation of a magnetic ferrite CrFe2O4 by the sol–gel auto-combustion method, using the lemon juice extract as a fuel for the reaction and preventing the precipitation of the components. The prepared nanocomposite was diagnized using various techniques such as FT-IR, XRD, FE-SEM, EDX, Zeta Potential and (BET). X-ray diffraction patterns verified the state of phase purity and the particle size of 33.9 nm. Additionally the study examined the synthesized compound as an adsorbent surface for lead and cadmium ions from their aqueous solutions. The mathematical formulae of the Langmuir and Freundlich isotherms were applied to the actual adsorption data utilising the findings from the temperature effect studies. As a result, the Freundlich equation yielded a more correlated linear link than the Langmuir isotherm. The thermodynamic results showed that the lead and cadmium ions adsorption were endothermic according to the positive (ΔH) values, whereas the lead and cadmium ion adsorption process were spontaneous with negative (ΔG) values. Positive values of (ΔS) indicate an increase in the randomness of the adsorption process. The current study also comprises the practical application of eliminating lead and cadmium ions from marine waters collected from two sites: Al-Faw Al-Kabir Port (Eastern Breaker) and Khor Al-Zubair (berth 13), by means of the prepared surface. The results indicate the removal percentage of the prepared surface for lead was (91.72%) for the first location and (86.00%) for the second location, whereas the removal percentage of cadmium was (85.52%) for the first site and (89.10%) for the second site.

Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03).

In this work, some new chromeno[4',3'-b]pyrano[6,5-d]pyrimidines,3-amino and 3-methyl-5-aryl-4-imino-5(H)-chromeno[4',3'-b]pyrano[6,5-d]pyrimidine-6-ones derivatives were synthesized. Chromenopyrimidines have attracted significant attention recently because of their activities, such as antiviral and cytotoxic activity. All synthesized compounds were characterized using IR, 1H-NMR, Mass Spectroscopy, and elemental analysis data. Molecular docking studies were carried out to determine the inhibitory action of studied ligands against the Main Protease (6LU7, 6m03) of coronavirus (COVID-19). Moreover, the Lipinski Rule parameters were calculated for the synthesized compounds. The result of the docking studies showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2, and the binding energy (ΔG) values of the ligands against the protein (6LU7, 6M03) are -7.8 to -9.9 Kcal/mole. It may conclude that some ligands were likely to be considered lead-like against the main protease of SARS-CoV-2.

Computational investigation of Pluchea indica mechanism targeting peroxisome proliferator-activated receptor gamma

Introduction: Pluchea indica is known to have diverse pharmacological properties, including anti-inflammatory, antioxidant, antimicrobial, and anticancer activities. However, there is a pressing need to thoroughly investigate the molecular interactions between P. indica compounds and peroxisome proliferator-activated receptor gamma (PPARG). This study aimed to elucidate the molecular mechanisms behind P. indica and PPARG, and its potential implications for diabetes mellitus. Methods: The computational investigation employed Pharmacological Network pharmacology, homology modeling, deep learning docking, and molecular dynamics to explore the active compounds and targets within P. indica against the PPARG. Results: Three active compounds were identified namely pinoresinol, syringaresinol, and plucheoside A, all of which complied with the Lipinski rule of five. The deep learning-based pose scores were determined as follows: Pinoresinol 0.55, syringaresinol 0.32, and plucheoside A 0.44. Additionally, protein-protein interactions were observed with PPARG and associated with the PPAR signaling pathway. Molecular dynamics simulation analysis showed the stability of the three compounds over a 100 ns period. Free energy calculations using Molecular Mechanics-Generalized Born and Surface Area (MM-GBSA) yielded ΔG values of -44.39 kcal/mol, -51.83 kcal/mol, and -40.27 kcal/mol for pinoresinol, syringaresinol, and plucheoside A, respectively. Conclusion: Pluchea indica might be developed to treat various diseases, particularly those involving the PPARG signaling pathway. It suggests the possibility of being developed as a focused medication for diabetes.