Inhibition Capability Research Articles

Zirconium-based metal–organic framework immobilized subtilisin for anti-biofilm

Biofilm formation contributes significantly to bacterial drug resistance, and employing enzymes to combat biofilms is an effective way. In this study, UiO-66-NH2 was synthesized to immobilize subtilisin, resulting in enzymatic anti-biofilm composite materials. The stability, biofilm inhibition capabilities, and biological safety of the composite materials were investigated. The results demonstrated that the immobilized proteases displayed significantly enhanced thermal and pH stability compared to free subtilisin. After 30 days of storage, the immobilized enzymes maintained around 66.8 % of their activity. Furthermore, it effectively suppressed biofilm formation by Staphylococcus aureus and Escherichia coli. Importantly, it does not induce hemolysis of red blood cells or exhibit cytotoxicity, demonstrating its favorable biocompatibility. This study provides novel light on the development of enzyme-based antibiofilm agents.

Biomimetic Nanomotors for Deep Ischemia Penetration and Ferroptosis Inhibition in Neuroprotective Therapy of Ischemic Stroke.

Nerve injury represents the primary reason of mortality and disability in ischemic stroke, but effective drug delivery to the region of cerebral ischemia and hypoxia poses a significant challenge in neuroprotective treatment. To address these clinical challenges, a biomimetic nanomotor, Pt@LF is designed, to facilitate deep delivery of neuroprotective agents and inhibit ferroptosis in ischemic stroke. Pt@LF traverses the blood-brain barrier (BBB) and penetrates into deep cerebral ischemic-hypoxic areas due to the active targeting capacity of apo-lactoferrin (Apo-LF) and the self-propelling motion properties of nanomotors. Subsequently, Pt@LF loosens thrombus and alleviates the "no reflow" phenomenon via mechanical thrombolysis. Thanks to the various enzyme-like abilities and multi-target ferroptosis inhibition capability, Pt@LF ameliorates the inflammatory microenvironment and rescues dying neurons. In conclusion, Pt@LF demonstrates efficiently deep penetration and neuroprotective effects in vitro and vivo. And this study provides a promising therapeutic platform for the treatment of ischemic stroke.

Synthesis, characterization, theoretical, and evaluation of eco-friendly phenytoin-based corrosion inhibitors for mild steel

This study explores the corrosion inhibition potential of two newly synthesized phenytoin-based compounds, (E)-2-(2-(2-chlorobenzylidene)hydrazineyl)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one (2-ClPh-DDI) and (E)-2-(2-(2,4-dichlorobenzylidene)hydrazineyl)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one (2,4-diClPh-DDI), in 1 M HCl solution. Both compounds exhibited remarkable inhibition efficiencies, reaching 97.7 % and 98.6 %, respectively. Comprehensive structural characterization was conducted using fourier-transform infrared spectroscopy, nuclear magnetic spectroscopy, and high-resolution mass spectrometry, both inhibitors demonstrated high purity and stability. Theoretical evaluations, including Monte Carlo simulation and density functional theory calculations, confirmed high reactivity and strong inhibition capabilities. Electrochemical measurements demonstrated a concentration-dependent inhibition effect, sustained up to 328 K. Adsorption isotherms revealed that these inhibitors effectively displace water molecules, forming a robust adsorbed layer that protects the mild steel surface. Surface analysis using microscopy confirmed the formation of protective layers and the presence of iron-inhibitor complexes, highlighting the compounds’ effectiveness in mitigating corrosion. The combined experimental and theoretical insights underscore the promising role of these phenytoin derivatives as eco-friendly corrosion inhibitors for mild steel.

Anti-amyloidogenic hexapeptide-coated gold nanoparticles for enhanced inhibition of amyloid formation: A promising therapeutic approach

Under specific external stimulus, misfolded and natively disordered globular proteins undergo irreversible transformation into pathogenic β-sheet-rich insoluble fibrillar structure, and deposition of theses fibrils in cells and tissues leads to disorders like Alzheimer's, Dementia, Type II diabetes, and many more. Here, we have developed a positively-charged Arg-containing hexapeptide, SqP7, and elucidated its anti-amyloidogenic propensity on in vitro HEWL amyloid formation under acidic and neutral fibrillation conditions using computational tools and several biophysical techniques. SqP7, at a five-fold molar excess, displayed excellent amyloid inhibition capability at both pH conditions (~83 % and 72 % inhibition under acidic and neutral fibrillation conditions, respectively), and was further chosen as a coating agent on gold nanoparticles. This was done to investigate whether coating of this peptide on gold nanoparticles has any effect on its anti-amyloidogenic efficiency and effective inhibition concentration. The synthesized SqP7-coated gold nanoparticles were characterized to be spherical and highly-dispersed having a mean diameter of 9.12 ± 2.08 nm. The anti-amyloidogenic capability of the synthesized SqP7-coated gold nanoparticles was further evaluated, and a 10-fold reduction in the effective inhibition concentration of SqP7 was observed. This peptide‑gold nanoparticle based integrated approach can lead to the development of highly effective therapeutics for amyloid-related diseases, offering improved prevention and treatment options.

Natural Polyphenol‐Reinforced Ion‐Selective Separators for High‐Performance Lithium‐Sulfur Batteries with High Sulfur Loading and Lean Electrolyte

AbstractIon‐selective separators are promising to inhibit soluble intermediates shuttle in practical lithium‐sulfur (Li−S) batteries. However, designing and fabricating such high‐performance ion‐selective separators using cost‐effective, eco‐friendly, and versatile methods remains a formidable challenge. Here we present ion‐selective separators fabricated via the spontaneous deposition of green tea‐derived polyphenols onto a polypropylene separator, aimed at enhancing the stability of Li−S batteries. The resulting natural polyphenol‐reinforced ion‐selective (NPRIS24) separators exhibit rapid Li ion transport and high soluble intermediates inhibition capability with an ultralow shuttle rate of 0.67 % for Li2S4, 0.19 % for Li2S6 and 0.10 % for Li2S8. This superior ion‐selectivity arises from the high electronegativity and strong lithiophilic nature of the phenolic compounds. Consequently, we have achieved high‐performance Li−S batteries that are steadily cyclable under the challenging conditions of an S loading of 5.7 mg cm−2, an electrolyte‐to‐S ratio of 5.1 μL mg−1, and a 50 μm Li foil anode. Furthermore, the NPRIS24 separator enhances the performance of other Li metal batteries utilizing commercial LiFePO4 (5.3 mg cm−2) and LiNi0.5Co0.2Mn0.3O2 (9.9 mg cm−2) cathodes. This work underscores the potential of utilizing natural polyphenols for the design of advanced ion‐selective separators in energy storage systems.

Natural Polyphenol-Reinforced Ion-Selective Separators for High-Performance Lithium-Sulfur Batteries with High Sulfur Loading and Lean Electrolyte.

Ion-selective separators are promising to inhibit soluble intermediates shuttle in practical lithium-sulfur (Li-S) batteries. However, designing and fabricating such high-performance ion-selective separators using cost-effective, eco-friendly, and versatile methods remains a formidable challenge. Here we present ion-selective separators fabricated via the spontaneous deposition of green tea-derived polyphenols onto a polypropylene separator, aimed at enhancing the stability of Li-S batteries. The resulting natural polyphenol-reinforced ion-selective (NPRIS24) separators exhibit rapid Li ion transport and high soluble intermediates inhibition capability with an ultralow shuttle rate of 0.67 % for Li2S4, 0.19 % for Li2S6 and 0.10 % for Li2S8. This superior ion-selectivity arises from the high electronegativity and strong lithiophilic nature of the phenolic compounds. Consequently, we have achieved high-performance Li-S batteries that are steadily cyclable under the challenging conditions of an S loading of 5.7 mg cm-2, an electrolyte-to-S ratio of 5.1 μL mg-1, and a 50 μm Li foil anode. Furthermore, the NPRIS24 separator enhances the performance of other Li metal batteries utilizing commercial LiFePO4 (5.3 mg cm-2) and LiNi0.5Co0.2Mn0.3O2 (9.9 mg cm-2) cathodes. This work underscores the potential of utilizing natural polyphenols for the design of advanced ion-selective separators in energy storage systems.

Dual Assay Validation of Rosmarinus officinalis Extract as an Inhibitor of SARS-CoV-2 Spike Protein: Combining Pseudovirus Testing, Yeast Two-Hybrid, and UPLC-Q Exactive Orbitrap-MS Profiling.

This study evaluates the effectiveness of Traditional Chinese Medicine (TCM) extracts in blocking the interaction between the SARS-CoV-2 Spike protein and human ACE2 receptor, utilizing a dual-method approach to explore the antiviral potential of natural compounds. This work aims to evaluate the capability of TCM extracts in inhibiting the SARS-CoV-2 Spike protein and ACE2 receptor interaction using advanced biochemical assays. A dual-method screening approach was utilized, beginning with a pseudovirus assay to assess the inhibition capabilities of TCM extracts invitro, followed by a split-ubiquitin yeast two-hybrid (Y2H) system to validate interactions in live cells. Active compounds were characterized and quantified using UPLC-Q-Exactive-Orbitrap-MS. Among the 91 TCM extracts tested, Rosmarinus officinalis exhibited the most potent inhibition in both pseudovirus and Y2H assays, significantly reducing viral entry and disrupting the Spike-ACE2 interaction. Comprehensive chemical profiling via UPLC-Q-Exactive-Orbitrap-MS identified 132 compounds, including phenolics, flavonoids, and terpenoids. This research validates the use of TCM extracts in viral inhibition strategies, demonstrating the utility of integrating traditional remedies with modern scientific approaches to discover new therapeutic agents.

Synergistic corrosion inhibition of mild steel by chalcone derivatives and KI in acidic media via computational and experimental methods

The corrosion inhibition characteristics of chalcone 4-hydroxy-6-methyl-3-(3-phenylacryloyl)-2H-pyran-2-one derivatives with different functional groups (H, Cl, -CH3, -NO2, -OCH3) studied employing density functional theory (DFT). The study identified the CH-OCH3 derivative as the most effective inhibitor among the compounds analysed. This derivative was synthesized and characterized through IR, 1H NMR and 13C NMR spectroscopy. The CH-OCH3 inhibitor then studied for its mild steel corrosion inhibition capability using Electrochemical and surface analysis in 1 M HCl. CH-OCH3 inhibitory efficacy rises in proportionately with their concentration, according to electrochemical results and reaches 85.4 % at 10−3 M. Potentiodynamic polarization revealed that it operates as mixed-kind of inhibiting nature. CH-OCH3 adheres to the Langmuir isotherm when they bind over the mild steel surface. The deposition of the inhibitors on metal surface is additionally verified by surface study utilizing AFM. Additionally, the influence of KI addition over CH-OCH3 inhibition property has been studied.

Synergistic inhibition effect of thioureido imidazoline and cationic surfactants with different alkyl chain lengths on X80 carbon steel in CO2-saturated NaCl solutions

The corrosion inhibition performance of the thioureido imidazoline (TU-IM) corrosion inhibitor, along with three surfactants, was assessed for X80 carbon steels in a CO2-saturated NaCl solution using weight loss tests, electrochemical and microstructural characterization. Results demonstrate that the corrosion-inhibition efficiency of surfactants improves with increasing alkyl-chain length in the following order: cetyltrimethylammonium bromide (CTAB) > tetradecyltrimethylammonium bromide (TTAB) > dodecyltrimethylammonium bromide (DTAB). A synergistic corrosion inhibition effect between TU-IM and DTAB/TTAB was observed, with the best performance achieved using 10 mg/L TU-IM and 10 mg/L DTAB/TTAB (inhibition efficiency: 97.68 %), which is mainly attributed to the cooperative adsorption of both substances. By contrast, the synergistic inhibition capability of TU-IM with the surfactants decreased as the alkyl-chain length increased, and even an antagonistic effect was noted for the combination of TU-IM + CTAB owing to the competitive adsorption between the surfactant and the corrosion inhibitor.

A promising α-amylase inhibitor based on the 2-(2-hydrazinyl) thiazole scaffolds: synthesis, docking studies and biological evaluation

A series of novel hydrazinyl-based thiazole scaffolds were designed, synthesized, and evaluated for their anti-diabetic activity. The cyclocondensation reaction of the appropriately substituted acetophenones 1, thiosemicarbazide 2, and appropriate phenacyl bromide 3 allowed for the creation of a new series of hydrazinyl-based thiazole scaffolds (4a–h). The newly generated compounds were characterized using mass spectrometry,1H NMR, IR, and 13C NMR techniques. The novel hydrazinyl-based thiazole scaffolds were evaluated by the in vitro α-amylase inhibitory assay. Hydrazinyl-based thiazole scaffolds 4a, 4b, 4d, and 4f showed good activity compared to acarbose as a standard reference. Although insulin is a necessary medication for the treatment of diabetes, it carries a significant risk. We believe that thiazole scaffolds based on hydrazinyl structural motive provide recommendations for designing and producing novel anti-diabetic drugs, which are critically needed. Moreover, these compounds show a strong affinity for the pancreatic α-amylase protein binding site, suggesting greater inhibitory capability at the cellular level, and molecular docking studies have demonstrated their better-fit potential as anti-diabetic agents. This indicates the versatility of the hydrazinyl-based thiazole molecules to achieve new classes of anti-diabetic scaffold.

HK3: A potential prognostic biomarker with metastasis inhibition capabilities in hepatocellular carcinoma

BackgroundHepatocellular carcinoma (HCC) stands as one of the prevalent malignant tumors worldwide. The effectiveness of immunotherapy frequently depends on the intricate dynamics of immunomodulation within the tumor microenvironment (TME). The current study aims to identify prognostically relevant genes and their functional roles in HCC. This is achieved by utilizing immune scores and mutations as the basis, through the application of bioinformatics and molecular biological analysis. MethodsDifferentially expressed genes (DEGs) analysis was conducted using the "clusterProfiler" package for functional enrichment. Cox regression analysis and LASSO regression analysis were performed for prognostic gene screening. Kaplan-Meier curve were further utilized to verify the prognostic value of these genes. The relationship between selected genes and immune cells was analyzed using ssGSEA algorithm and TIMER. The HK3 expression in HCC cells was tested by Western blot. Additionally, wound healing and transwell assays were utilized to detect the impact of HK3 on HCC metastasis. ResultsPatients who had higher ESTIMATE, stromal, and immune scores exhibited more favorable overall survival rates. There are 17 genes that overlap among the DEGs related to the immune-stromal-ESTIMATE scores, mutated genes, and DEGs in HCC tissues compared to normal tissues. Among the DEGs, three genes (STAB1, COL15A1 and HK3) emerged with the most profound association concerning survival outcomes. Notably, the HK3 genes displayed a pronounced correlation with immune infiltration. Concurrently, diminished expression levels of HK3 were observed in HCC tissues and upregulation of HK3 resulted in a significant reduction in HCC cell metastasis in vitro and in vivo. ConclusionsHK3 emerges as a novel prognostic biomarker for HCC, exerting regulatory influence over cellular proliferation, metastasis, and invasiveness. These findings indicate that HK3 holds promise as a potential candidate for treatment and prognosis of HCC.

The synergistic enhancement or inhibition of different molecular weight components of mannoproteins after ultrafiltration on the encapsulation.

This study investigated the effects of molecular weight regulation on mannoproteins (MPs) in encapsulating both monomeric and oligomeric proanthocyanidins (MOPC). To achieve this, two different conformations of MPs were fractionated by ultrafiltration into two main molecular weight components. The results indicated that regulating molecular weight through ultrafiltration altered the conformation of MPs chains, which in turn affected the intermolecular forces with MOPC. Specifically, the interactions among the different molecular weight components of MPs formed a cross-linking network. High molecular weight components provided external support to this network, while low molecular weight components contributed to internal stabilization. The dense, flexible, and irregular coil structure of MPs facilitated the entry of MOPC into the internal spaces of the cross-linking network. Additionally, protein unfolding into a more stable β-sheet structure further stabilized MPs' cross-linking network, enhancing its capacity to encapsulate MOPC. The presence of more hydrophobic regions and positive charges within the proteins increased the number of binding sites for MOPC. This study aimed to identify the primary structural forms of MPs with potent initial bitter inhibition capabilities on MOPC, and a proposed ultrafiltration method was introduced to modify the triple helix structure of polysaccharide, offering a foundational theoretical framework for enhancing the functional attributes of current or prospective MPs. Additionally, the mixed regulation of polysaccharides with varying conformations was also beneficial for guiding the production of high-efficiency polysaccharide products.

An S2--responsive coating on 70Cu-30Ni alloy for suppressing microbiologically influenced corrosion induced by sulfate-reducing bacteria

To mitigate the microbiologically influenced corrosion (MIC) of 70Cu-30Ni alloy induced by sulfate-reducing bacteria (SRB), a novel and intelligent antibacterial coating with controlled release properties was developed. The coating was constructed by incorporating S2--responsive nanocontainers into the epoxy coating. The nanocontainers were prepared by filling the hollow mesoporous silica nanoparticles (HMSNs) with triclosan (TCS), which served as an antibacterial agent, and the subsequent deposition of ZIF-7, acting as the S2--responsive gatekeeper. The synthesized nanocontainers were characterized using various techniques, including SEM, TEM, FT-IR, XRD, and XPS. Antibacterial tests against SRB were conducted to assess the antibacterial effect of nanocontainers. UV–vis experiments demonstrated that TCS could be triggered to release from the HMSNs-TCS@ZIF-7 nanocontainers in response to the attack of S2-. The sustained release of TCS effectively inhibited the SRB adhesion and the released benzimidazole by the decomposition of ZIF-7 acted as corrosion inhibitors, thereby preventing SRB-induced MIC. This study would contribute to the development and design of intelligent responsive coatings with long-term MIC inhibition capabilities.

Effective drug design screening in bacterial glycolytic enzymes via targeting alternative allosteric sites

Three glycolytic enzymes phosphofructokinase (PFK), glyceraldehyde-3-phosphate dehydrogenase (GADPH) and pyruvate kinase (PK) that belong to Staphylococcus aureus were used as targets for screening a dataset composed of 7229 compounds of which 1416 were FDA-approved. Instead of catalytic sites, evolutionarily less conserved allosteric sites were targeted to identify compounds that would selectively bind the bacteria's glycolytic enzymes instead of the human host. Seven different allosteric sites provided by three enzymes were used in independent screening experiments via docking. For each of the seven sites, a total of 723 compounds were selected as the top 10 % which displayed the highest binding affinities. All compounds were then united to yield the top 54 drug candidates shared by all seven sites. Next, 17 out of 54 were selected and subjected to in vitro experiments for testing their inhibition capability for antibacterial growth and enzymatic activity. Accordingly, four compounds displaying antibacterial growth inhibition above 40 % were determined as Candesartan cilexetil, Montelukast (sodium), Dronedarone (hydrochloride) and Thonzonium (bromide). In a second round of experiment, Candesartan cilexetil and Thonzonium displayed exceptionally high killing efficiencies on two bacterial strains of S.aureus (methicillin-sensitive and methicillin-resistant) with concentrations as low as 4 μg/mL and 0.5 μg/mL. Yet, their enzymatic assays were not in accordance with their killing effectiveness. Different inhibitory effects was observed for each compound in each enzymatic assay. A more effective target strategy would be to screen for drug compounds that woud inhibit a combination of glycolytic enzymes observed in the glycolytic pathway.

Water-soluble chlorogenic acid-chitosan and polydatin-chitosan conjugates: antibacterial activity and inhibition of lipid and protein oxidation.

Chitosan (CS), an abundant alkaline polysaccharide, is valued for its biocompatibility, non-toxicity, and antibacterial properties. However, its limited solubility and modest antioxidant activity constrain its utility. Grafting polyphenols onto chitosan through the use of grafting reactions can enhance both the solubility and bioactivity of chitosan. Among the techniques employed, the free radical grafting method is favored for its simplicity, environmental sustainability, and its effectiveness in preserving biological activity. In this study, chlorogenic acid (CGA) and polydatin (PLD) were conjugated successfully to chitosan by a Vc/H2O2 redox system. Analytical techniques such as ultraviolet-visible (UV-visible) spectroscopy, fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), and proton nuclear magnetic resonance (1H NMR) were employed to confirm the formation of covalent bonding between the polyphenol molecules and the chitosan backbone. The novel conjugates displayed superior antioxidant properties in comparison with pristine chitosan, as evidenced by their enhanced 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical, 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical, and hydroxyl radical scavenging capacities, and Fe2+ reducing power. Both CGA-CS and PLA-CS exhibited excellent lipid and protein oxidation inhibition capabilities. Furthermore, the conjugates were shown to have significant antibacterial effects against four common pathogenic bacteria: Pseudomonas fluorescens, Pseudomonas aeruginosa, Pseudomonas putida, and Staphylococcus aureus (P < 0.05). The newly synthesized water-soluble polyphenol-chitosan conjugates demonstrated remarkable biological activity, particularly CGA-CS. This study offers new insights and a strong theoretical foundation for developing natural food preservation materials with potential applications in the food industry. © 2024 Society of Chemical Industry.

Design, synthesis, QSAR modelling and molecular dynamic simulations of N-tosyl-indole hybrid thiosemicarbazones as competitive tyrosinase inhibitors

Tyrosinase is an enzyme crucial for the progression of melanogenesis. Immoderate production of melanin may be the cause of hyperpigmentation and darkening leading to skin diseases. Tyrosinase is the most researched target for suppressing melanogenesis since it catalyzes the rate-limiting stage of melanin production. Thiosemicarbazones have been reported to possess strong inhibition capability against tyrosinase. We have designed and synthesized eighteen N-tosyl substituted indole-based thiosemicarbazones as competitive tyrosinase inhibitors in the current work. All the compounds exhibited outstanding to good potency with half maximal inhibitory concentration in the range of 6.40 ± 0.21 µM to 61.84 ± 1.47 µM. The compound 5r displayed the top-tier inhibition amongst the entire series with IC50 = 6.40 ± 0.21 µM. Compounds, 5q and 5r exhibited competitive inhibitions in concentration dependent manner with Ki = 3.42 ± 0.03 and 10.25 ± 0.08 µM respectively. The binding mode of 5r was evaluated through in silico molecular dynamics simulations and molecular docking, while ADME assessment studies predicted the drug-like characteristics of the derivatives. The newly synthesized derivatives may serve as a structural guide for designing and developing novel tyrosinase inhibitors.

Hamamelitannin’s Antioxidant Effect and Its Inhibition Capability on α-Glycosidase, Carbonic Anhydrase, Acetylcholinesterase, and Butyrylcholinesterase Enzymes

Hamamelitannin (2′,5-di-O-galloyl-hamamelose) bears two-gallate moieties in its structure, and is a natural phenolic product in the leaves and the bark of Hamamelis virginiana. The antioxidant capacity of hamamelitannin was evaluated by a range of methods, with the following findings: the ability to reduce potassium ferric cyanide; the scavenging of N,N-dimethyl-p-phenylenediamine dihydrochloride radical (DMPD•+); the scavenging of 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulphonate) radical (ABTS•+); the scavenging of 1,1-diphenyl-2-picrylhydrazyl radical (DPPH•); and the ability to reduce cupric ions (Cu2+). Additionally, reference antioxidants of α-Tocopherol, butylated hydroxyanisole (BHA), Trolox, and butylated hydroxytoluene (BHT) were used for comparison. For DPPH radical scavenging, hamamelitannin had an IC50 value of 19.31 μg/mL, while the IC50 values for BHA, BHT, Trolox, and α-Tocopherol were 10.10, 25.95, 7.05, and 11.31 μg/mL, respectively. The study found that hamamelitannin functioned similarly to BHA, α-tocopherol, and Trolox in terms of DPPH• scavenging, but better than BHT. Additionally, as a polyphenolic secondary metabolite, the hamamelitannin inhibition capability of several metabolic enzymes was demonstrated, including acetylcholinesterase (AChE), butyrylcholinesterase (BChE), carbonic anhydrase I (CA I), carbonic anhydrase II (CA II) and α-glycosidase. The Ki values of hamamelitannin exhibited 7.40, 1.99, 10.18, 18.26, and 25.79 nM toward AChE, BChE, hCA I, hCA II, and α-glycosidase, respectively.

Effect of Natural Inhibitors on the Corrosion Properties of Grade 2 Titanium Alloy.

This study investigates the effects of natural inhibitors (pomegranate, algae, and tomato extracts) on the corrosion resistance of titanium (grade 2). To deepen understanding the inhibition mechanism, Molecular Dynamic (MD) and Monte Carlo (MC) simulations were employed to analyze adsorption behaviors and identify optimal adsorption sites on titanium oxide (TiO2) surfaces for compounds within the inhibitors. Results indicate non-flat adsorption orientations, with pomegranate peel extract components showing superior inhibition capabilities, attributed to the formation of strong O-H chemical bonds with the TiO2 surface. In the experimental part of the study Electrochemical Impedance Spectroscopy (EIS) and Potentiodynamic Polarization (PDP) were conducted. Two electrolytes were tested: a solution 3.5% NaCl and a solution 0.5 M NaOH. All the tests were performed with 5% of inhibitor and with the reference solution. Also, inhibition efficiency was calculated on the base of PDP tests. The study found that pomegranate extract can act as a good corrosion inhibitor for titanium alloy in aqueous solutions 0.5 M NaOH. This was demonstrated by the increase in the corrosion potential and impedance modulus and decrease in the corrosion current density after the addition of pomegranate extract to the solution. However, in a 3.5% NaCl solution, the efficacy of pomegranate extract was less pronounced, probably due to the high aggressivity of the electrolyte. Tomato and algae extract have instead shown very low inhibition effects in all the tested conditions.

Boosted 1,2-Dichloroethane Deep Destruction over CoRu/Al2O3 Bifunctional Catalysts via Surface Oxygen and Water Molecule Synergistic Activation.

Developing efficacious catalysts with superior Cl resistance and polychlorinated byproduct inhibition capability is crucial for realizing the environmentally friendly purification of chlorinated volatile organic compounds (CVOCs). Activating CVOC molecules and desorbing Cl species by modulating the metal-oxygen property is a promising strategy to fulfill these. Herein, a bifunctional CoRu/Al2O3 catalyst with synergistic Co and Ru interactions (Ru-O-Co species) was rationally fabricated, which possesses abundant surface Co2+ and Ruδ+ sites and collaboratively facilitates the activation of lattice oxygen (O2-) and molecular oxygen (O2 → O2- → O-), accelerating 1,2-dichloroethane (1,2-DCE) decomposition via the reaction route of enolic species → aldehydes → carboxylate/carbonate. Furthermore, CoRu/Al2O3 stimulates 1,2-DCE oxidation under humid conditions as H2O molecules can be easily activated to active *OH (potential oxidizing agent) over Ru species, accelerating C-Cl dissociation and Cl desorption and promoting the transformation of catecholate-type (C═O) species to easily oxidizable carboxylic acid (COOH) species, remarkably suppressing the formation of hazardous CCl4 and CHCl2CH2Cl. This study provides critical insights into the development of bifunctional catalysts to synergistically activate surface oxygen species and H2O molecules for industrial CVOC stable and efficient elimination.

Synthesis and Molecular Docking of Curcumin-Derived Pyrazole-Thiazole Hybrids as Potent α-Glucosidase Inhibitors.

α-Glucosidase inhibitors are critical for diabetes management, with pyrazoles and thiazoles emerging as effective options. This research highlights curcumin-based pyrazole-thiazole hybrids as potential inhibitors, synthesizing derivatives and evaluating their inhibitory capabilities. The study involved the synthesis of novel compounds using hydrazonoyl halides, confirmed through elemental and spectral analyses. The synthesized derivatives exhibited significant α-glucosidase inhibition, with IC50 values ranging from 3.37±0.25 to 16.35±0.37 μM. Among them, compound 7e demonstrated the strongest inhibition at 3.37±0.25 μM, outperforming the standard drug acarbose (IC50=5.36±0.31 μM). In silico assessments and molecular docking using AutoDock Vina revealed strong interactions, particularly with compounds 7b, 7e, 7f, and 7g, indicating their potential as stable and effective inhibitors. The results suggest that the synthesized pyrazole-thiazole hybrids hold promise as novel therapeutic agents for diabetes, warranting further exploration of their substituent effects for optimized inhibitor design.