Chromatographic Fingerprinting of Cacao Pod Husk Extracts (Theobroma cacao L.): Exploring Antibacterial, Antioxidant, and Antidiabetic Properties with In Silico Molecular Docking Analysis.

Natural drugs derived from plants are becoming more popular because of their apparent biological efficacy, affordability, and safety. A byproduct of cocoa farms, cocoa pod husk (CPH), is often disregarded yet contains an abundance of phenolic chemicals that have antimicrobial and antioxidant features, which has led to intensive investigation into possible biomedical applications. In order to identify crucial functional groups and phytochemical components, we carefully examined the 80% ethanol and dichloromethane extracts of CPH using gas chromatography-mass spectrometry (GC-MS) and HPLC. The antibacterial and antioxidant properties of such extracts and their impact on cytotoxicity and α-glucosidase were explored. According to our results, the 80% ethanol and dichloromethane extracts contained 19 and 12 phytochemical components, respectively. Interestingly, at 250 µg/mL, all CPH extracts showed strong antibacterial properties that totally prevented the bacterial growth. At 66.6% and 82.7%, respectively, the ethanol and dichloromethane extracts showed impressive antioxidant and DPPH scavenging capabilities where the ethanol extract showed a substantially lower IC50 value of 35.26 µg/mL than the dichloromethane extract, which had an IC50 value of 23.88 µg/mL. Furthermore, the α-glucosidase inhibitory effect of the dichloromethane extract was found to be better, as shown by its IC50 value of 126.5 µg/mL, which was lower than that of the ethanol extract at 151.3 µg/mL. The extracts' compatibility was verified by cytotoxicity tests, which revealed no appreciable alterations in the cell lines. Additionally, novel in silico molecular docking experiments were performed on 25 discovered compounds, providing insight into their possible bioactivity. Broad-spectrum activities of extracts were confirmed by molecular docking investigations aimed at interacting with α-glucosidase proteins. Our thorough analysis makes CPH extracts seem like the excellent candidates for biomedical uses. These results provide new insights into the therapeutic potential of CPH extracts and pave the way for the development of innovative medications and natural remedies.

Recent Overview of Potent Antioxidant Activity of Coordination Compounds.

During recent decades, the complexation of organic ligands toward several metal ions of s-p and d-block has been applied as a plan to enhance its antioxidant performance. Due to their wide range of beneficial impacts, coordination compounds are widely used in industries, specifically in the medicinal and pharmaceutical fields. The activity is generally improved by chelation consequently knowing that the characteristics of both ligands and metals can lead to the development of greatly active compounds. Chelation compounds are a substitute for using the traditional synthetic antioxidants, because metal chelates present benefits, including a variety in geometry, oxidation states, and coordination number, that assist and favor the redox methods associated with antioxidant action. As well as understanding the best studied anti-oxidative assets of these compounds, coordination compounds are involved in the free radical scavenging process and protecting human organisms from the opposing effects of these radicals. The antioxidant ability can be assessed by various interrelated systems. The methodological modification offers the most knowledge on the antioxidant property of metal chelates. Colorimetric techniques are the most used, though electron paramagnetic resonance (EPR) is an alternative for metallic compounds, since color does not affect the results. Information about systems, with their benefits, and restrictions, permits a dependable valuation of the antioxidant performance of coordination compounds, as well as assisting application in various states wherever antioxidant drugs are required, such as in food protection, appropriate good-packaged foods, dietary supplements, and others. Because of the new exhaustive analysis of organic ligands, it has become a separate field of research in chemistry. The present investigation will be respected for providing a foundation for the antioxidant properties of organic ligands, future tests on organic ligands, and building high-quality antioxidative compounds.

Synthesis and Characterization of Chitosan-Containing ZnS/ZrO2/Graphene Oxide Nanocomposites and Their Application in Wound Dressing.

The development of scaffold-based nanofilms for the acceleration of wound healing and for maintaining the high level of the healthcare system is still a challenge. The use of naturally sourced polymers as binders to deliver nanoparticles to sites of injury has been highly suggested. To this end, chitosan (CS) was embedded with different nanoparticles and examined for its potential usage in wound dressing. In detail, chitosan (CS)-containing zinc sulfide (ZnS)/zirconium dioxide (ZrO2)/graphene oxide (GO) nanocomposite films were successfully fabricated with the aim of achieving promising biological behavior in the wound healing process. Morphological examination by SEM showed the formation of porous films with a good scattering of ZnS and ZrO2 nanograins, especially amongst ZnS/ZrO2/GO@CS film. In addition, ZnS/ZrO2/GO@CS displayed the lowest contact angle of 67.1 ± 0.9°. Optically, the absorption edge records 2.35 eV for pure chitosan, while it declines to 1.8:1.9 scope with the addition of ZnS, ZrO2, and GO. Normal lung cell (WI-38) proliferation inspection demonstrated that the usage of 2.4 µg/mL ZnS/ZrO2/GO@CS led to a cell viability % of 142.79%, while the usage of 5000 µg/ mL led to a viability of 113.82%. However, the fibroblast malignant cell line exposed to 2.4 µg/mL ZnS/ZrO2/GO@CS showed a viability % of 92.81%, while this percentage showed a steep decline with the usage of 5000 µg/ mL and 2500 µg/mL, reaching 23.28% and 27.81%, respectively. Further biological assessment should be executed with a three-dimensional film scaffold by choosing surrounding media characteristics (normal/malignant) that enhance the selectivity potential. The fabricated scaffolds show promising selective performance, biologically.

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol.

Novelmanganese(II), iron(III), cobalt(II), nickel(II), and copper(II) chelates were synthesized and studied using elemental analysis (EA), infrared spectroscopy, mass spectrometry, ultraviolet-visible spectroscopy, and conductivity, as well as magnetic measurements and thermogravimetric analysis (TG). The azo-ligand 1-[(4-nitrophenyl)diazenyl]-2-naphthol (HL) chelates to the metal ions via the nitrogen and oxygen centers of the azo group and the hydroxyl, respectively. The amounts of H2O present and its precise position were identified by thermal analysis. Density functional theory (DFT) was employed to theoretically elucidate the molecular structures of the ligand and the metal complexes. Furthermore, the quantum chemical parameters were also evaluated. The antimicrobial properties were evaluated against a group of fungal and bacterial microbes. Interestingly, the bioactivity of the complexes is enhanced compared to free ligands. Within this context, the CuL complex manifested the lowest activity, whereas the FeL complex had the greatest. Molecular docking was used to foretell the drugs' binding affinity for the structure of Escherichia coli (PDB ID: 1hnj). Protein-substrate interactions were resolved, and binding energies were accordingly calculated.

Highlighting the Compositional Changes of the Sm2O3/MgO-Containing Cellulose Acetate Films for Wound Dressings.

The development of wound dressing materials with appropriate specifications is still a challenge to overcome the current limitations of conventional medical bandages. In this regard, simple and fast methods are highly recommended, such as film casting. In addition, deliverable nanoparticles that can act to accelerate wound integration, such as samarium oxide (Sm2O3) and magnesium oxide (MgO), might represent a potential design with a novel compositional combination. In the present research, the casted film of cellulose acetate (CA) was mixed with different ratios of metal oxides, such as samarium oxide (Sm2O3) and magnesium oxide (MgO). The tests used for the film examination were X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The SEM graphs of CA films represent the surface morphology of Sm2O3@CA, MgO@CA, and Sm2O3/MgO/GO@CA. It was found that the scaffolds' surface contained a high porosity ratio with diameters of 1.5-5 µm. On the other hand, the measurement of contact angle exhibits a variable trend starting from 27° to 29° for pristine CA and Sm2O3/MgO/GO@CA. The cell viability test exhibits a noticeable increase in cell growth with a decrease in the concentration. In addition, the IC50 was determined at 6 mg/mL, while the concentration of scaffolds of 20 mg/mL caused cellular growth to be around 106%.

Advanced Protective Films Based on Binary ZnO-NiO@polyaniline Nanocomposite for Acidic Chloride Steel Corrosion: An Integrated Study of Theoretical and Practical Investigations.

Due to their thermal stability characteristics, polymer/composite materials have typically been employed as corrosion inhibitors in a variety of industries, including the maritime, oil, and engineering sectors. Herein, protective films based on binary ZnO-NiO@polyaniline (ZnNiO@PANE) nanocomposite were intended with a respectable yield. The produced nanocomposite was described using a variety of spectroscopic characterization methods, including dynamic light scattering (DLS), ultraviolet-visible spectroscopy (UV-Vis), Fourier-transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS) approaches, in addition to other physicochemical methods, including X-ray powder diffraction (XRD), transmission Electron Microscopy (TEM), field emission scanning electron microscopy (FESEM), and selected area electron diffraction (SAED). By using open-circuit potentials (OCP) vs. time, electrochemical impedance spectroscopic (EIS), and potentiodynamic polarization (PDP) methods, the inhibitory effects of individual PANE and ZnNiO@PANE on the mild steel alloy corrosion in HCl/NaCl solution were assessed. The ZnNiO@PANE composite performed as mixed-type inhibitors, according to PDP findings. PANE polymer and ZnNiO@PANE composite at an optimal dose of 200 mg/L each produced protective abilities of 84.64% and 97.89%, respectively. The Langmuir isotherm model is used to explain the adsorption of ZnNiO@PANE onto MS alloy. DFT calculations showed that the prepared materials' efficiency accurately reflects their ability to contribute electrons, whereas Monte Carlo (MC) simulations showed that the suitability and extent of adsorption of the ZnNiO@PANE molecule at the metal interface determine the materials' corrosion protection process.

Pumice as a Novel Natural Heterogeneous Catalyst for the Designation of 3,4-Dihydropyrimidine-2-(1H)-ones/thiones under Solvent-Free Conditions.

In this study, pumice is used as a novel natural heterogeneous catalyst for the synthesis of 3,4-dihydropyrimidine-2-(1H)-ones/thiones via the one-pot multi-component condensation of aromatic aldehydes, urea/thiourea, and ethyl acetoacetate or acetylacetone in excellent yields (up to 98%). The physical and chemical properties of the catalyst were studied. Their geochemical analysis revealed a basaltic composition. Furthermore, X-ray diffraction showed that it is composed of amorphous materials with clinoptilolite and heulandites zeolite minerals in its pores. Moreover, pumice has a porosity range from 78.2-83.9% (by volume) and is characterized by a mesoporous structure (pore size range from 21.1 to 64.5 nm). Additionally, it has a pore volume between 0.00531 and 0.00781 m2/g and a surface area between 0.053 and 1.47 m2/g. The latter facilitated the reaction to proceed in a short time frame as well as in excellent yields. It is worth noting that our strategy tolerates the use of readily available, cheap, non-toxic, and thermally stable pumice catalyst. The reactions proceeded smoothly under solvent-free conditions, and products were isolated without tedious workup procedures in good yields and high purity. Indeed, pumice can be reused for at least five reuse cycles without affecting its activity.

Drug Delivery System Based on Carboxymethyl Cellulose Containing Metal-Organic Framework and Its Evaluation for Antibacterial Activity.

A novel drug delivery system based on carboxymethyl cellulose containing copper oxide at melamine and zinc oxide at melamine framework (CMC-Cu-MEL and CMC-Zn-MEL) was prepared by the hydrothermal route. Synthesized nanocomposites were characterized by FTIR, SEM, and Raman spectroscopy. In addition, transmission electron microscopy (TEM) and selected area electron diffraction (SAED) images were applied to confirm the particle size and diffraction pattern of the prepared nanocomposites. Furthermore, the crystallinity of the synthesized CMC, CMC-Cu-MEL, and CMC-Zn-MEL materials was studied via X-ray diffraction (XRD). Estimating the transport exponent, which discloses the solvent diffusion and chain relaxation processes, and the Ritger-Peppas kinetic model theory were used to control the TC release mechanism from CMC-Cu-MEL and CMC-Zn-MEL. Additionally, the CMC-Cu-MEL and CMC-Zn-MEL containing TC had the highest activity index percents of 99 and 106% against S. aureus and 93 and 99% against E. coli, respectively. The tailored CMC-Cu-MEL and CMC-Zn-MEL for drug delivery systems are expected to be feasible and efficient.

Innovation of Imine Metal Chelates as Corrosion Inhibitors at Different Media: A Collective Study.

The corrosion inhibition of transition metal chelates derived from Schiff base ligands was tested for (mild, copper, stainless, aluminum and carbon) steel in various concentrations of (HCl, HNO3 and H2SO4) acidic medium at 25 °C through (weight loss, potentiodynamic polarization, polarization curves, electrochemical impedance spectroscopy (EIS) and open circuit potential measurements (OCP)) techniques. The studied compounds were identified with various spectral, analytical and physico-chemical techniques. It was observed that the investigated compounds had a significant inhibitory impact on the corrosion of diverse steels in the medium investigated. The analysis shows that increasing the dose of the studied complexes improves the corresponding inhibitory efficiency values. Negative results of Gibb's free adsorption energy (ΔGads0) prove the suppression process's spontaneous and physical adsorption, which contradicts the Langmuir adsorption isotherm. As a result of this insight, a novel bridge between nuclearity driven coordinated inorganic chemistry and materials, as well as corrosion control, has been built. This review provides an overview of the use of Schiff bases and associated transition metals as potential corrosion inhibitors, including the factors that influence their application.

Facile Synthesis and Characterization of CeO2-Nanoparticle-Loaded Carboxymethyl Cellulose as Efficient Protective Films for Mild Steel: A Comparative Study of Experiential and Computational Findings.

Corrosion is considered to be the most severe problem facing alloys and metals, one that causes potentially dangerous industrial issues such as the deterioration of buildings and machinery, and corrosion in factory tanks and pipelines in petroleum refineries, leading to limited lifetime and weak efficacy of such systems. In this work, novel CeO2-nanoparticle-loaded carboxymethyl cellulose (CMC) was successfully prepared by using a simple method. The structural configuration of the prepared CeO2-nanoparticle-loaded CMC was investigated by FE-SEM/EDX, TEM, FT-IR, and thermal analyses. The corrosion protection proficiency of uncoated and coated mild steel with CeO2-CMC systems in 1.0 M HCl solutions was studied by EOCP-time, EIS, and PDP tools. Moreover, the relationship between the structure of coating films and their corrosion protection was confirmed by DFT calculation and MC simulation. The obtained findings from the studied methods showed that the prepared CeO2-CMC-coated films reported high corrosion resistance. The protection capacity augmented with ceria presents an increase of up to 3% to achieve 98.4%. DFT calculation and MC simulation confirmed the influence of the chemical construction of coated films on its protection capacity, which was in accordance with the experimental results.

Experimental and In-Silico Computational Modeling of Cerium Oxide Nanoparticles Functionalized by Gelatin as an Eco-Friendly Anti-Corrosion Barrier on X60 Steel Alloys in Acidic Environments.

An eco-friendly and a facile route successfully prepared novel cerium oxide nanoparticles functionalized by gelatin. The introduced CeO2@gelatin was investigated in terms of FE-SEM, EDX, TEM, chemical mapping, FT-IR, and (TGA) thermal analyses. These characterization tools indicate the successful synthesis of a material having CeO2 and gelatin as a composite material. The prepared composite CeO2@gelatin was used as an environment-friendly coated film or X60 steel alloys in acidizing oil well medium. Moreover, the effect of CeO2 percent on film composition was investigated. LPR corrosion rate, Eocp-time, EIS, and PDP tools determined the corrosion protection capacity. The CeO2@gelatin composite exhibited high protection capacity compared to pure gelatin; in particular, 5.0% CeO2@gelatin coating film shows the highest protection capacity (98.2%), with long-term anti-corrosive features. The % CeO2@gelatin-coated films formed the protective adsorbed layer on the steel interface by developing a strong bond among nitrogen atoms in the CeO2@gelatin film and the electrode interface. Surface morphology using FESEM measurements confirmed the high efficiency of the fabricated CeO2@gelatin composite on the protection X60 steel alloys. DFT calculations and MC simulations were explored to study the relations between the protection action and the molecular construction of the coated systems, which were in good alignment with the empirical findings.

One-Pot Multicomponent Polymerization, Metal-, and Non-Metal-Catalyzed Synthesis of Organoselenium Compounds.

The one-pot multicomponent synthetic strategy of organoselenium compounds represents an alternative and robust protocol to the conventional multistep methods. During the last decade, a potential advance has been made in this domain. This review discusses the latest advances in the polymerization, metal, and metal-free one-pot multicomponent synthesis of organoselenium compounds.

Synthesis, Spectroscopic, Structural and Molecular Docking Studies of Some New Nano-Sized Ferrocene-Based Imine Chelates as Antimicrobial and Anticancer Agents.

The newly synthesized organometallic acetyl ferrocene imine ligand (HL) was obtained by the direct combination of 2-acetyl ferrocene with 2-aminothiophenol. The electronic and molecular structure of acetyl ferrocene imine ligand (HL) was refined theoretically and the chemical quantum factors were computed. Complexes of the acetyl ferrocene imine ligand with metal(II)/(III) ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were fabricated. They were inspected by thermal (DTG/TG), spectroscopic techniques (FT-IR, 1H NMR, mass, UV-Vis), molar conductivity, and CHNClM to explicate their structures. Studies using scanning electron microscope (SEM) were conducted on the free acetyl ferrocene imine ligand and its Cd(II) chelate to confirm their nano-structure. To collect an idea about the effect of metal ions on anti-pathogenic properties upon chelation, the newly synthesized acetyl ferrocene imine ligand and some of its metal chelates were tested against a variety of microorganisms, including Bacillus subtilis, Staphylococcus aureus, Salmonella typhimurium, Escherichia coli, Aspergillus fumigatus, and Candida albicans. The ligand and its metal chelate were tested for cytotoxic activity in human cancer (MCF-7 cell viability) and human melanocyte cell line HBF4. It was discovered that the Cd(II) chelate had the lowest IC50 of the three and thus had the prior activity. Molecular docking was utilized to investigate the interaction of acetyl ferrocene imine ligand (HL) with the receptors of the vascular endothelial growth factor receptor VEGFR (PDB ID: 1Y6a), human Topo IIA-bound G-segment DNA crystal structure (PDB ID: 2RGR), and Escherichia coli crystal structure (PDB ID: 3T88).

Fabrication of Chitosan Nanofibers Containing Some Steroidal Compounds as a Drug Delivery System.

A novel drug delivery system based on chitosan nanofibers containing some steroidal derivatives was developed using an electrospinning process. Oxazolines and aziridines from the cholestane series of steroidal epoxides were successfully synthesized and characterized by elemental analysis, Fourier transforms infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1HNMR), and mass spectroscopy (MS). Steroidal-compound-loaded chitosan (ST-CH) nanofibers were fabricated using the electrospinning technique in the presence of polyvinylpyrrolidone (CH/PVP). The electrospun nanofibers were characterized by scanning electron microscopy (SEM). The swelling degree of the electrospun nanofibers and their steroidal compound release performance were studied as well. Furthermore, their antibacterial activity against gram-positive (Staphylococcus aurous) and gram-negative bacteria (Escherichia coli) was evaluated. The experimental data revealed that identical and bead-free nanofiber mats loaded with 10 Wt. % of synthesized steroidal derivatives had been obtained. The FTIR spectrum proved that no change occurred in the chitosan structure during the electrospinning process. The synthesized nanofiber mats showed a high swelling degree and a burst release of steroidal compounds after 2 h doping in phosphate buffer saline. In addition, the electrospun nanofibers containing 3ß-chloro-N-amido-5α-cholestano-aziridine and those containing 3ß-acetoxy-N-amido-5α-cholestano-aziridine were the most active, with activity indices of 91 and 104% in the case of S. aureus and 52% and 61% in the case of E. coli, respectively. The release mechanism by CH/PVP of the drug samples was studied based on the charge density and diffusion controlled factors. The oxazoline derivatives release mechanism from CH/PVP was evaluated by applying the suppositions of the Ritger-Peppas kinetic model and by estimating the transport exponent; the latter revealed the involvement of the solvent diffusion and chain relaxation processes. Tailored steroidal loaded-chitosan (ST-CH) nanofibers are expected to be feasible and efficient drug delivery systems.

Removal of the Harmful Nitrate Anions from Potable Water Using Different Methods and Materials, including Zero-Valent Iron.

Drinking water containing nitrate ions at a higher concentration level of more than 10 mg/L, according to the World Health Organization (WHO), poses a considerable peril to humans. This danger lies in its reduction of nitrite ions. These ions cause methemoglobinemia during the oxidation of hemoglobin into methemoglobin. Many protocols can be applied to the remediation of nitrate ions from hydra solutions such as Zn metal and amino sulfonic acid. Furthermore, the electrochemical process is a potent protocol that is useful for this purpose. Designing varying parameters, such as the type of cathodic electrode (Sn, Al, Fe, Cu), the type of electrolyte, and its concentration, temperature, pH, and current density, can give the best conditions to eliminate the nitrate as a pollutant. Moreover, the use of accessible, functional, and inexpensive adsorbents such as granular ferric hydroxide, modified zeolite, rice chaff, chitosan, perlite, red mud, and activated carbon are considered a possible approach for nitrate removal. Additionally, biological denitrification is considered one of the most promising methodologies attributable to its outstanding performance. Among these powerful methods and materials exist zero-valent iron (ZVI), which is used effectively in the deletion process of nitrate ions. Non-precious synthesis pathways are utilized to reduce the Fe2+ or Fe3+ ions by borohydride to obtain ZVI. The structural and morphological characteristics of ZVI are elucidated using UV-Vis spectroscopy, zeta potential, XRD, FE-SEM, and TEM. The adsorptive properties are estimated through batch experiments, which are achieved to control the feasibility of ZVI as an adsorbent under the effects of Fe0 dose, concentration of NO3- ions, and pH. The obtained literature findings recommend that ZVI is an appropriate applicant adsorbent for the remediation of nitrate ions.

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate.

Two tetradentate dibasic chelating Schiff base iron (III) chelates were prepared from the reaction of 2,2'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (PDBS) and 2,2'-((1E,1'E)-((4-chloro-1,2-phenylene)bis(azanylylidene))-bis(methanylylidene))bis(4-bromophenol) (CPBS) with Fe3+ ions. The prepared complexes were fully characterized with spectral and physicochemical tools such as IR, NMR, CHN analysis, TGA, UV-visible spectra, and magnetic moment measurements. Moreover, geometry optimizations for the synthesized ligands and complexes were conducted using the Gaussian09 program through the DFT approach, to find the best structures and key parameters. The prepared compounds were tested as antimicrobial agents against selected strains of bacteria and fungi. The results suggests that the CPBSFe complex has the highest activity, which is close to the reference. An MTT assay was used to screen the newly synthesized compounds against a variety of cell lines, including colon cancer cells, hepatic cellular carcinoma cells, and breast carcinoma cells. The results are expressed by IC50 value, in which the 48 µg/mL value of the CPBSFe complex indicates its success as a potential anticancer agent. The antioxidant behavior of the two imine chelates was studied by DPPH assay. All the tested imine complexes show potent antioxidant activity compared to the standard Vitamin C. Furthermore, the in vitro assay and the mechanism of binding and interaction efficiency of the tested samples with the receptor of COVID-19 core protease viral protein (PDB ID: 6lu7) and the receptor of Gram-negative bacteria (Escherichia coli, PDB ID: 1fj4) were investigated using molecular docking experiments.

Synthesis and Characterization of Zn-Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration.

In this work, a Zn-benzenetricarboxylic acid (Zn@H3BTC) organic framework coated with a dispersed layer of chitosan (CH/Zn@H3BTC) was synthesized using a solvothermal approach. The synthesized CH/Zn@H3BTC was characterized by Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscope (FESEM), thermal gravimetric analysis (TGA), and Brunauer, Emmett, and Teller (BET) surface area. The microscopic observation and the analysis of the BET surface area of CH/Zn@H3BTC nanocomposites indicated that chitosan plays an important role in controlling the surface morphology and surface properties of the Zn@H3BTC. The obtained findings showed that the surface area and particle size diameter were in the range of 80 m2 g-1 and 800 nm, respectively. The corrosion protection characteristics of the CH/Zn@H3BTC composite in comparison to pristine chitosan on duplex steel in 2.0 M H2SO4 medium determined by electrochemical (E vs. time, PDP, and EIS) approaches exhibited that the entire charge transfer resistance of the chitosan- and CH/Zn@H3BTC-composite-protected films on the duplex steel substrate was comparatively large, at 252.4 and 364.8 Ω cm2 with protection capacities of 94.1% and 97.8%, respectively, in comparison to the unprotected metal surface (Rp = 20.6 Ω cm2), indicating the films efficiently protected the metal from corrosion. After dipping the uninhabited and protected systems, the surface topographies of the duplex steel were inspected by FESEM. We found the adsorption of the CH/Zn@H3BTC composite on the metal interface obeys the model of the Langmuir isotherm. The CH/Zn@H3BTC composite revealed outstanding adsorption on the metal interface as established by MD simulations and DFT calculations. Consequently, we found that the designed CH/Zn@H3BTC composite shows potential as an applicant inhibitor for steel protection.

Prevalence, Morpho-Histopathological Identification, Clinical Picture, and the Role of Lernanthropus kroyeri to Alleviate the Zinc Toxicity in Moron labrax.

The present context is a pioneer attempt to verify the ability of copepod, Lernanthropus kroyeri (L. kroyeri), to uptake and accumulate heavy metals. We primarily assess the prevalence of the parasite in various seasons and its clinical signs, as well as post-mortem changes in sea bass (Moron labrax). The morphological features of the parasite using a light microscope, the bioaccumulation of heavy metals in the tissues of both L. kroyeri and M. labrax (gills, muscles) using Flame Atomic Absorption Spectrometry, and the histopathological alterations were monitored. Fish (n = 200) were obtained from Ezbet Elborg and examined for the parasite, L. kroyeri. The results revealed that the total infection was recorded at 86%. The infested fish exhibited excessive mucous and ulceration at the site of attachment. The post-mortem lesion in the gills revealed a marbling appearance with destructed filaments. Various heavy metals (Zn, Co, Cu, and Cd) were detected in the tissues of L. kroyeri and M. labrax and, surprisingly, L. kroyeri had the ability to uptake and accumulate a high amount of Zn in its tissues. Infested fish accumulated a lower concentration of Zn in their tissue compared with the non-infested ones. Within the host tissue, the accumulation of Zn was higher in the gills compared with the muscles. The histopathological findings demonstrated scattered parasitic elements with the destruction of the gill lamellae. Taken together, we highlight the potential role of L. kroyeri to eliminate Zn and it can be utilized as a bio-indicator for metal monitoring studies for sustaining aquaculture.

Development of New Azomethine Metal Chelates Derived from Isatin: DFT and Pharmaceutical Studies.

Through the condensation of isatin (indoline-2, 3-dione) and aniline in a 1:1 ratio, a Schiff base ligand was synthesized and characterized via (1H-NMR, mass, IR, UV-Vis) spectra. Elemental analyses, spectroscopy (1H-NMR, mass, UV-Vis), magnetic susceptibility, molar conductivity, mass spectra, scanning electron microscope (SEM), and thermal analysis have all been used to characterize a series of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) metal complexes derived from the titled ligand. The metal-to-ligand ratio is 1:1, according to the analytical data. The Schiff base ligand displayed bidentate behavior with NO coordination sites when it bonded to metal ions, as seen by the IR spectra. The magnetic moment measurement and UV-Vis spectral investigation showed the octahedral geometry of the Cr(III), Fe(III), Co(II), Ni(II), and Zn(II) complexes, whereas they suggested the tetrahedral geometry of the Mn(II), Cu(II), and Cd(II) complexes. The thermal analysis study confirmed the presence of both hydrated and coordinated water molecules in all the compounds, except for the Mn(II) complex, and showed that the complexes decomposed in three or five decomposition steps leaving the corresponding metal oxide as a residue. The ligand and its metal complexes' antibacterial efficacy were evaluated. The findings showed that the metal complexes had stronger antibacterial properties than the ligand alone. The ligand and its metal complexes' anticancer properties were also investigated. A DFT investigation is also reported to gather information regarding the electronic features of the ligand and its metal complexes. Finally, drug-likeness and ADME characteristics were also calculated as parameters.

Novel Cellulose Derivatives Containing Metal (Cu, Fe, Ni) Oxide Nanoparticles as Eco-Friendly Corrosion Inhibitors for C-Steel in Acidic Chloride Solutions.

Novel environmentally-friendly corrosion inhibitors based on primary aminated modified cellulose (PAC) containing nano-oxide of some metals (MONPs), for instance iron oxide nanoparticles (Fe3O4NPs), copper oxide nanoparticles (CuONPs), and nickel oxide nanoparticles (NiONPs), were successfully synthesized. The as-prepared PAC/MONPs nanocomposites were categorized using Fourier transform infrared spectroscopy (FT-IR), transmission electron microscope (TEM), field-emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and selected area diffraction pattern (SAED) techniques. The data from spectroscopy indicated that successful formation of PAC/MONPs nanocomposites, as well as the TEM images, declared the synthesized PAC/Fe3O4NPs, PAC/CuONPs, and PAC/NiONPs with regular distribution with particle size diameters of 10, 23 and 43 nm, respectively. The protection performance of the as-prepared PAC and PAC/MONPs nanocomposites on the corrosion of C-steel in molar HCl was studied by the electrochemical and weight-loss approaches. The outcomes confirmed that the protection power increased with a rise in the [inhibitor]. The protection efficiency reached 88.1, 93.2, 96.1 and 98.6% with 250 ppm of PAC/CuONP, PAC/Fe3O4NPs, and PAC/NiONPs, respectively. PAC and all PAC/MONPs nanocomposites worked as mixed-kind inhibitors and their adsorption on the C-steel interface followed the isotherm Langmuir model. The findings were reinforced by FT-IR, FE-SEM and EDX analyses.