Binding Capacity Research Articles

LncRNA MALAT1 facilitates BM-MSCs differentiation into endothelial cells and ameliorates erectile dysfunction via the miR-206/CDC42/PAK1/paxillin signalling axis

BackgroundErectile dysfunction (ED) is a common male sexual dysfunction, with an increasing incidence, and the current treatment is often ineffective.MethodsVascular endothelial growth factor (VEGFA) was used to treat bone marrow-derived mesenchymal stem cells (BM-MSCs), and their cell migration rates were determined by Transwell assays. The expression of the von Willebrand Factor (vWF)VE-cadherin, and endothelial nitric oxide synthase(eNOS) endothelial markers was determined by qRT‒PCR and Western blot analyses. The MALAT1-induced differentiation of BM-MCs to ECs via the CDC42/PAK1/paxillin pathway was explored by transfecting VEGFA-induced BM-MSC with si-MALAT1 and overexpressing CDC42 and PAK1. The binding capacity between CDC42, PAK1, and paxillin in VEGFA-treated and non-VEGFA-treated BM-MSCs was examined by protein immunoprecipitation. MiR-206 was overexpressed in VEGFA-induced BM-MSC, and the binding sites of MALAT1, miR-206, and CDC42 were identified using a luciferase assay. Sixty male Sprague‒Dawley rats were divided into six groups (n = 10/group). DMED modelling was demonstrated by APO experiments and was assessed by measuring blood glucose levels. Erectile function was assessed by measuring the intracavernosa pressure (ICP) and mean arterial pressure (MAP). Penile erectile tissue was analysed by qRT‒PCR, Western blot analysis, and immunohistochemical staining.ResultsMALAT1 under VEGFA treatment conditions regulates the differentiation of BM-MSCs into ECs by modulating the CDC42/PAK1/paxillin axis. In vitro experiments demonstrated that interference with CDC42 and MALAT1 expression inhibited the differentiation of BM-MSCs to ECs. CDC42 binds to PAK1, and PAK1 binds to paxillin. In addition, CDC42 in the VEGFA group had a greater ability to bind to PAK1, whereas PAK1 in the VEGFA group had a greater ability to bind to paxillin. Overexpression of miR-206 in VEGFA-induced BM-MSCs demonstrated that MALAT1 competes with the CDC42 3’-UTR for binding to miR-206, which in turn is involved in the differentiation of BM-MSCs to ECs. Compared to the DMED model group, the ICP/MAP ratio was significantly greater in the three BM-MSCs treatment groups.ConclusionsMALAT1 facilitates BM-MSC differentiation into ECs by regulating the miR-206/CDC42/PAK1/paxillin axis to improve ED. The present findings revealed the vital role of MALAT1 in the repair of BM-MSCs for erectile function and provided new mechanistic insights into the BM-MSC-mediated repair of DMED.

Effect of extraction method on the calcium binding capacity of faba bean globulin fractions at various pH

Faba bean ingredients are rich in proteins and good sources of calcium (Ca), although containing phytic acid (PA) molecules. PA, a polyphosphate compound, can affect the bioavailability of minerals/proteins through complex formation. This study evaluates the impact of two extraction processes, Alkaline Extraction-IsoElectric Precipitation (AE-IEP) and Sequential Extraction (SE), on the ability of faba bean globulin systems to bind added calcium ions. Increasing concentrations of CaCl2 were introduced into 2.5% (w/v) protein dispersions at pHs 4.5, 5.5, 6.5, and 7.5, and free Ca monitored. Near the isoelectric point of globulin (pH ∼ 4–5), Ca binding capacity was found to be low. At higher pHs, significant Ca chelation occurred, initially attributed to free PA binding sites, resulting in the formation of insoluble complexes and subsequent protein precipitation. The AE-IEP globulin fraction exhibited a higher Ca binding capacity than the SE globulin, attributed to its higher PA and lower initial Ca concentrations.

The Binding Capacity of the Lead Phytochemical Molecule to Cancer Cell Target Proteins and its Potential Anticancer Properties with Respect to Standard Drugs

Molecular docking is an important tool for connecting molecular biological structure to computer-aided drug design. The purpose of this blind docking experiment is to compare the binding energies of these three drugs and to predict the most likely binding poses of a ligand with a known three dimensional structure of a protein. To substantiate our previous in vitro study findings, an in silico model was chosen to compare the binding properties of the three drugs. The work is entirely bioinformatics in nature. Blind docking was accomplished with the help of free software/(s). A comparison was made among the three drgus, used primarily in cancer treatment, namely, anastrazole, capecitabine and quercetin. In our in vitro study, these three drugs were extremely effective. CB dock-2 to blind dock, SwissTargetPrediction to choose the targets, PubChem and Protein Data Base to obtain 3D structures of ligand and target respectively were used. Absorption, Distribution, Metabolism, and Excretion (ADME) from SwissADME, drug likeness from MolSoft L.L.C. software, and Liponski’s rule was used to check the “Rule of five (RO5)”. The crystallographic structures have resolution values ranging from 1 Å to 3 Å. Lipinski’s rule of five, Swiss ADME and drug likeness were used to compare the three drugs. For all of the targets studied, quecetin appeared to have the highest AutoDock vina scores. To summarize the current findings and publicly available data, quercetin is chemoprotective and radioprotective to healthy/ normal cells and it can be used during cancer treatment.

Vacancy engineering of BiFeO3 perovskite for low-barrier electrochemical nitrogen fixation

Because of its environmental and intrinsic benefits, the nitrogen reduction reaction (NRR) using electrocatalysts has garnered significant attention. Engineering on the surface is commonly utilized to improve electrocatalytic activity by introducing atomic defects. In this study, we have developed a successful strategy to promote nitrogen activation by introducing oxygen vacancies into BiFeO3 perovskite. BiFeO3 with oxygen vacancies (denoted as VO-BiFeO3) possesses a high NH3 yield rate (89.3 μg h−1 mgcat−1) and Faradaic efficiency (FE) (13.5 %) at −0.40 V versus the reversible hydrogen electrode (RHE). According to density functional theory (DFT) calculations, the introduction of oxygen vacancies increases the binding capacity for nitrogen immobilization and reduces the energy barrier for the rate-determining step of NRR. Moreover, the analysis of the thermodynamic limiting potentials towards N2 reduction and H2 evolution demonstrates that VO-BiFeO3 has a higher selectivity for NRR than pristine BiFeO3.

Facile fabrication of eccentric hollow molecularly imprinted polymers microspheres via miniemulsion one-step seed swelling polymerization

Molecular imprinting technique has been increasingly concerned for preparing tailor-made specific recognition materials. In this work, the molecularly imprinted polymers (MIP) microspheres with eccentric hollow structure were prepared by miniemulsion one-step seed swelling polymerization for specific recognition of bisphenol A (BPA), a typical endocrine disrupter. The obtained MIP microspheres were investigated by TEM and SEM, respectively. The images show that the MIP microspheres are of unique eccentric hollow structure with the average diameter of 210 nm. Due to the presence of hollow structure, most of imprinted sites were distributed in the internal and external surfaces of MIP microspheres and the mass transfer resistance of template molecule decreases significantly. The successful building of imprinted sites was validated by a series of adsorption experiments. The experimental results indicate that the MIP microspheres present fast adsorption rate and could reach adsorption equilibrium within 90 min because of low mass transfer resistance resulted from the hollow structure. Additionally, the MIP microspheres also appear considerable binding capacity, binding selectivity (the imprinting factor of 2.06) and renewability. The binding capacity of MIP could remain at a high level after 5 binding-unbinding cycles. Furthermore, the MIP microspheres present excellent water compatibility and could rebind BPA selectively from aqueous medium because of the adoption of hydrophilic functional monomer and aqueous polymerization environment. Due to these unique characteristics, the MIP microspheres show the application prospect in the fields of environmental protection and detection.

Structural modifications and augmented affinity for bile salts in enzymatically denatured egg white

Protein binding to bile salts (BSs) reduces cholesterol levels, but the exact mechanism is unclear. In this study, we performed simulated gastrointestinal digestion of egg white protein hydrolysate (EWPHs) and included an unenzyme digestion group (CK) to investigate the changes in BSs binding capacity before and after digestion, as well as the relationship between egg white protein (EWP) structure and BSs binding capacity. In addition, peptidomics and molecular docking were used to clarify EWP's binding mechanism. We found that the BSs binding ability of EWPHs was slightly decreased after digestion, but significantly higher than that of the CK group and the digested CK group (D-CK). Particle size analysis and electrophoresis demonstrated that smaller particles and lower molecular weights exhibited enhanced binding capacity to BSs. Fourier Transform infrared spectroscopy (FTIR) results revealed that a disordered structure favored BS binding ability enhancement. Peptides FVLPM and GGGVW displayed hypocholesterolemic efficacy.

Human cytochrome C natural variants: Studying the membrane binding properties of G41S and Y48H by fluorescence energy transfer and molecular dynamics

Cytochrome C (cyt C), the protein involved in oxidative phosphorylation, plays several other crucial roles necessary for both cell life and death. Studying natural variants of cyt C offers the possibility to better characterize the structure-to-function relationship that modulates the different activities of this protein. Naturally mutations in human cyt C (G41S and Y48H) occur in the protein central Ω-loop and cause thrombocytopenia 4. In this study, we have investigated the binding of such variants and of wild type (wt) cyt C to synthetic cardiolipin-containing vesicles. The mutants have a lower propensity in membrane binding, displaying higher dissociation constants with respect to the wt protein. Compressibility measurements reveal that both variants are more flexible than the wt, suggesting that the native central Ω-loop is important for the interaction with membranes. Such hypothesis is supported by molecular dynamics simulations. A minimal distance analysis indicates that in the presence of cardiolipin the central Ω-loop of the mutants is no more in contact with the membrane, as it happens instead in the case of wt cyt C. Such finding might provide a hint for the reduced membrane binding capacity of the variants and their enhanced peroxidase activity in vivo.

Chloride binding behavior and mechanism of phosphoaluminate cement clinker and its hydration products

As one of potential materials for extending the lifetime of reinforced concrete serving in chloride-rich environments, phosphoaluminate cement (PAC) offers excellent chloride binding capacity and superior resistance to chloride penetration. The chloride binding behavior as well as binding routes and mechanisms of the clinker and its hydration products had not been clarified so far. This study revealed that the clinker would preferentially form Friedel's salts through a dissolution-precipitation route in NaCl solutions, thereby binding chloride. This dissolution-precipitation process led to an accumulation of Al3+ in solutions, which negatively affected the subsequent hydration reactivity of the clinker. In the hydration products, the calcium hydroaluminates, mainly as C2(A,P)H8 with minor C(A,P)H10, could bind chloride rapidly via an ion exchange mechanism. Through the ion-exchange route, the chemical binding of calcium hydroaluminates to chloride could be completed in less than 1 hour. In contrast, the unhydrated clinker exhibited a slow chloride binding behavior until 72 hours. All these would provide theoretical guidance for using PAC cementitious materials in reinforced concrete to enhance resistance to chloride attack.

Design, Synthesis, and Antifungal Activities of Novel Potent Fluoroalkenyl Succinate Dehydrogenase Inhibitors.

The development of new fungicide molecules is a crucial task for agricultural chemists to enhance the effectiveness of fungicides in agricultural production. In this study, a series of novel fluoroalkenyl modified succinate dehydrogenase inhibitors were synthesized and evaluated for their antifungal activities against eight fungi. The results from the in vitro antifungal assay demonstrated that compound 34 exhibited superior activity against Rhizoctonia solani with an EC50 value of 0.04 μM, outperforming commercial fluxapyroxad (EC50 = 0.18 μM) and boscalid (EC50 = 3.07 μM). Furthermore, compound 34 showed similar effects to fluxapyroxad on other pathogenic fungi such as Sclerotinia sclerotiorum (EC50 = 1.13 μM), Monilinia fructicola (EC50 = 1.61 μM), Botrytis cinerea (EC50 = 1.21 μM), and also demonstrated protective and curative efficacies in vivo on rapeseed leaves and tomato fruits. Enzyme activity experiments and protein-ligand interaction analysis by surface plasmon resonance revealed that compound 34 had a stronger inhibitory effect on succinate dehydrogenase compared to fluxapyroxad. Additionally, molecular docking and DFT calculation confirmed that the fluoroalkenyl unit in compound 34 could enhance its binding capacity with the target protein through p-π conjugation and hydrogen bond interactions.

Development of temperature-controlled batch and 3-column counter-current protein A system for improved therapeutic purification

Maximizing product quality attributes by optimizing process parameters and performance attributes is a crucial aspect of bioprocess chromatography process design. Process parameters include but are not limited to bed height, eluate cut points, and elution pH. An under-characterized chromatography process parameter for protein A chromatography is process temperature. Here, we present a mechanistic understanding of the effects of temperature on the protein A purification of a monoclonal antibody (mAb) using a commercial chromatography resin for batch and continuous counter-current systems. A self-designed 3D-printed heating jacket controlled the 1 mL chromatography process temperature during the loading, wash, elution, and cleaning-in-place (CIP) steps. Batch loading experiments at 10, 20, and 30 °C demonstrated increased dynamic binding capacity (DBC) with temperature. The experimental data were fit to mechanistic and correlation-based models that predicted the optimal operating conditions over a range of temperatures. These model-based predictions optimized the development of a 3-column temperature-controlled periodic counter-current chromatography (TCPCC) and were validated experimentally. Operating a 3-column TCPCC at 30 °C led to a 47% increase in DBC relative to 20 °C batch chromatography. The DBC increase resulted in a two-fold increase in productivity relative to 20 °C batch. Increasing the number of columns to the TCPCC to optimize for increasing feed concentration resulted in further improvements to productivity. The feed-optimized TCPCC showed a respective two, three, and four-fold increase in productivity at feed concentrations of 1, 5, and 15 mg/mL mAb, respectively. The derived and experimentally validated temperature-dependent models offer a valuable tool for optimizing both batch and continuous chromatography systems under various operating conditions.

The non-mitotic role of HMMR in regulating the localization of TPX2 and the dynamics of microtubules in neurons.

A functional nervous system is built upon the proper morphogenesis of neurons to establish the intricate connection between them. The microtubule cytoskeleton is known to play various essential roles in this morphogenetic process. While many microtubule-associated proteins (MAPs) have been demonstrated to participate in neuronal morphogenesis, the function of many more remains to be determined. This study focuses on a MAP called HMMR in mice, which was originally identified as a hyaluronan binding protein and later found to possess microtubule and centrosome binding capacity. HMMR exhibits high abundance on neuronal microtubules and altering the level of HMMR significantly affects the morphology of neurons. Instead of confining to the centrosome(s) like cells in mitosis, HMMR localizes to microtubules along axons and dendrites. Furthermore, transiently expressing HMMR enhances the stability of neuronal microtubules and increases the formation frequency of growing microtubules along the neurites. HMMR regulates the microtubule localization of a non-centrosomal microtubule nucleator TPX2 along the neurite, offering an explanation for how HMMR contributes to the promotion of growing microtubules. This study sheds light on how cells utilize proteins involved in mitosis for non-mitotic functions.

Mendelian Randomization Analysis of Systemic Iron Status and Risk of Different Types of Kidney Disease.

With rapid increases in incidence, diverse subtypes, and complicated etiologies, kidney disease remains a global public health problem. Iron, as an essential trace element, has pleiotropic effects on renal function and the progression of kidney diseases. A two-sample Mendelian randomization (MR) analysis was implemented to determine the potential causal effects between systemic iron status on different kidney diseases. Systemic iron status was represented by four iron-related biomarkers: serum iron, ferritin, transferrin saturation (TfSat), and total iron binding capacity (TIBC). For systemic iron status, 163,511, 246,139, 131,471, and 135,430 individuals were included in the genome-wide association study (GWAS) of serum iron, ferritin, TfSat, and TIBC, respectively. For kidney diseases, 653,143 individuals (15,658 cases and 637,485 controls), 657,076 individuals (8160 cases and 648,916 controls), and 659,320 individuals (10,404 cases and 648,916 controls) were included for immunoglobulin A nephropathy (IgAN), acute kidney disease (AKD), and chronic kidney disease (CKD), respectively. Our MR results showed that increased serum iron [odds ratio (OR): 1.10; 95% confidence interval (95% CI): 1.04, 1.16; p < 0.0042], ferritin (OR: 1.30; 95% CI: 1.14, 1.48; p < 0.0042), and TfSat (OR: 1.07; 95% CI: 1.04, 1.11; p < 0.0042)] and decreased TIBC (OR: 0.92; 95% CI: 0.88, 0.97; p < 0.0042) were associated with elevated IgAN risk. However, no significant associations were found between systemic iron status and AKD or CKD. In our MR study, the genetic evidence supports elevated systemic iron status as a causal effect on IgAN, which suggests a potential protective effect of iron chelation on IgAN patients.

Enhancement of Calcium Chelating Activity in Peptides from Sea Cucumber Ovum through Phosphorylation Modification.

Recently, phosphorylation has been applied to peptides to enhance their physiological activity, taking advantage of its modification benefits and the extensive study of functional peptides. In this study, water-soluble peptides (WSPs) of sea cucumber ovum were phosphorylated in order to improve the latter's calcium binding capacity and calcium absorption. Enzymatic hydrolysis methods were screened via ultraviolet-visible absorption spectroscopy (UV-Vis), the fluorescence spectrum, and calcium chelating ability. Phosphorylated water-soluble peptides (P-WSPs) were characterized via high-performance liquid chromatography, the circular dichroism spectrum, Fourier transform infrared spectroscopy (FTIR), UV-Vis spectroscopy, surface hydrophobicity, and fluorescence spectroscopy. The phosphorus content, calcium chelation rate and absorption rate were investigated. The results demonstrated that phosphorylation enhanced the calcium chelating capacity of WSPs, with the highest capacity reaching 0.96 mmol/L. Phosphate ions caused esterification events, and the carboxyl, amino, and phosphate groups of WSPs and P-WSPs interacted with calcium ions to form these bonds. Calcium-chelated phosphorylated water-soluble peptides (P-WSPs-Ca) demonstrated outstanding stability (calcium retention rates > 80%) in gastrointestinal processes. Our study indicates that these chelates have significant potential to develop into calcium supplements with superior efficacy, bioactivity, and stability.

Chitosan extraction from Amanita phalloides: yield, crystallinity, degree of deacetylation, azo dye removal and antibacterial properties.

Chitosan, a biopolymer obtained from chitin, is known for its remarkable adsorption abilities for dyes, drugs, and fats, and its diverse array of antibacterial characteristics. This study explores the extraction and characterization of chitosan from the mycelium of Amanita phalloides. The moisture content, ash content, water binding capacity, fat binding capacity, and degree of deacetylation of the extracted chitosan were determined. The chitosan exhibited a high yield of 70%, crystallinity of 49.07%, a degree of deacetylation of 86%, and potent antimicrobial properties against both Gram-negative and Gram-positive bacteria. The study also examined the adsorption capabilities of chitosan to remove methylene blue (MB) dye by analysing specific factors like pH, reaction time, and MB concentration using the response surface model. The highest degree of MB dye removal was 91.6% at a pH of 6, a reaction time of around 60min and an initial dye concentration of 16ppm. This experimental design can be applied for chitosan adsorption of other organic compounds such as dyes, proteins, drugs, and fats.

Effects of various substances on the binding of keratin monomers to S. maltophilia DHHJ cells for the induction of keratinase production.

Biodegradation effectiveness of S. maltophilia DHHJ is determined by its ability to attach to the hydrolyzed feather keratin monomers. This binding capacity can be influenced by many components in the culture medium. Keratin monomers from feathers or those produced by gene overexpression can induce keratinase production in S. maltophilia DHHJ, and several proteases lack the ability to degrade keratin fragments and cysteines. In this study, we co-incubated FITC-labelled keratin monomers with S. maltophilia DHHJ cells in the presence of BSA, DNA, ATP, and several metal ions, and measured fluorescence values and keratinase activity. BSA was found to compete with keratins for cell binding sites, resulting in less keratinase production. DNA did not interfere with cellular binding to keratins revealing unchanged keratinase level. ATP, along with metal ions, enhanced the cellular binding capacity to keratins and increased the production of keratinase by S. maltophilia DHHJ. Fragments of keratin monomers degraded by proteases reduced the ability of cells to bind to keratin and affected enzyme production. Cysteine, a characteristic amino acid of feather keratin, did not have an effect on cellular binding to keratin monomer or on keratinase production. This study will facilitate the tweaking of catalytic parameters to improve feather biodegradation by S. maltophilia DHHJ.

Ferulic Acid Dimers as Potential Antiviral Agents by Inhibiting TMV Self-Assembly.

A series of ferulic acid dimers were designed, synthesized, and evaluated for anti-TMV activity. Biological assays demonstrated that compounds A6, E3, and E5 displayed excellent inactivating against tobacco mosaic virus (TMV) with EC50 values of 62.8, 94.4, and 85.2 μg mL-1, respectively, which were superior to that of ningnanmycin (108.1 μg mL-1). Microscale thermophoresis indicated that compounds A6, E3, and E5 showed strong binding capacity to TMV coat protein with binding affinity values of 1.862, 3.439, and 2.926 μM, respectively. Molecular docking and molecular dynamics simulation revealed that compound A6 could firmly bind to the TMV coat protein through hydrogen and hydrophobic bonds. Transmission electron microscopy and self-assembly experiments indicated that compound A6 obviously destroyed the integrity of the TMV particles and blocked the virus from infecting the host. This study revealed that A6 can be used as a promising leading structure for the development of antiviral agents by inhibiting TMV self-assembly.

Iron Status in Male Type 2 Diabetic Patients and Its Association with Their Glycemic Status

Background &amp; objective: Alteration in iron metabolism may occur in diabetic patients especially those who have poor glycemic control. Serum iron is involved in free radical formation associated with hyperglycemia and causes diabetic complications. The present study was undertaken to observe the iron status and its relation with glycemic control in male type 2 diabetic patients. Methods: This cross-sectional analytical study was carried out in the Department of Physiology, Sir Salimullah Medical College (SSMC), Dhaka from July 2017 to June 2018. A total of 48 diagnosed male type 2 diabetic patients (cases) were recruited from the Out-patient Department (OPD) of Endocrinology based on predefined eligibility criteria. Of them, 24 had good glycemic control (HbA1c level &lt; 7%) (Group B1) and 24 had poor glycemic control (HbA1c level ≥ 7%) (Group B2). To compare the outcome (serum iron status) of these diabetic patients, another 48 age- and BMI-matched healthy non-diabetic male subjects were selected from personal contact as control. While diabetes and glycemic status (fasting blood glucose level, and HbA1c) of the diabetic patients were exposure variables, serum iron, serum total iron binding capacity (TIBC), transferrin saturation, and serum ferritin were the outcome variables. Results: The mean age of the subjects of either study group was around 43 and there was no significant difference between the groups concerning age (p = 0.610). The distribution of BMI and serum creatinine between groups was also similar (p = 0.135 and p = 0.134 respectively). The cases had a significantly higher level of serum iron, transferrin saturation, and an insignificantly lower total iron binding capacity (TIBC) than their non-diabetic peers (p = 0.045, p = 0.036, and p = 0.061 respectively). A comparison of outcome variables among the three groups shows that the groups were significantly heterogeneous in terms of serum iron, TIBC, transferrin saturation, haemoglobin level (p = 0.032, p = 0.012, p = 0.008 and p = 0.018 respectively). The associations were more conspicuous in patients with poor glycemic status. Correlation analyses revealed that while there was a significant linear correlation between serum iron and HbA1c (r = + 0.376, p &lt; 0.01), it was negatively correlated with serum TIBC (r = -0.478, p &lt; 0.001). The glycemic status (HbA1c) was also found to be linearly correlated with serum ferritin and transferrin saturation (r = + 0.354, p = 0.013 and r = + 0.462, p &lt; 0.001 respectively). Conclusion: The study concluded that type 2 diabetic patients have a significantly higher level of serum iron, transferrin saturation, and a lower total iron binding capacity (TIBC) than the non-diabetic healthy subjects, all of which may lead to reduced synthesis of hemoglobin. The compromised iron metabolism is even more evident as the hyperglycemia aggravates. Ibrahim Card Med J 2023; 13 (1&amp;2): 32-39

Rational Design of Molecularly Imprinted Polymers for Curcuminoids Binding: Computational and Experimental Approaches for the Selection of Functional Monomers.

Molecularly imprinted polymers (MIPs) have emerged as bespoke materials with versatile molecular applications. In this study, we propose a proof of concept for a methodology employing molecular dynamics (MD) simulations to guide the selection of functional monomers for curcuminoid binding in MIPs. Curcumin, demethoxycurcumin, and bisdemethoxycurcumin are phenolic compounds widely employed as spices, pigments, additives, and therapeutic agents, representing the three main curcuminoids of interest. Through MD simulations, we investigated prepolymerization mixtures composed of various functional monomers, including acrylamide (ACA), acrylic acid (AA), methacrylic acid (MAA), and N-vinylpyrrolidone (NVP), with ethylene glycol dimethacrylate (EGDMA) as the cross-linker and acetonitrile as the solvent. Curcumin was selected as the template molecule due to its structural similarity to the other curcuminoids. Notably, the prepolymerization mixture containing NVP as the functional monomer demonstrated superior molecular recognition capabilities toward curcumin. This observation was supported by higher functional monomer molecules surrounding the template, a lower total nonbonded energy between the template and monomer, and a greater number of hydrogen bonds in the aggregate. These findings suggest a stronger affinity between the functional monomer NVP and the template. We synthesized, characterized, and conducted binding tests on the MIPs to validate the MD simulation results. The experimental binding tests confirmed that the MIP-NVP exhibited higher binding capacity. Consequently, based on MD simulations, our computational methodology effectively guided the selection of the functional monomer, leading to MIPs with binding capacity for curcuminoids. The outcomes of this study provide a valuable reference for the rational design of MIPs through MD simulations, facilitating the selection of components for MIPs. This computational approach holds the potential for extension to other templates, establishing a robust methodology for the rational design of MIPs.

Fabrication of novel oleogel enriched with bioactive compounds and assessment of physical, chemical, and mechanical properties and storage stability

Amidst evolving dietary challenges, developing oleogels as functional foods enriched with bioactive compounds is gaining dramatic attention. The utilization of fish oil (a source of omega-3 fatty acids) in food is greatly restricted due to its susceptibility to oxidation and the study on the use of fish oil in oleogel is also scanty. β-Carotene and β-sitosterol are lipophilic compounds with several health benefits. Therefore, in this study, oleogels enriched with fish oil, β-carotene, and β-sitosterol were developed and examined for their properties. Oleogels were developed from a basic formula comprising a blend of rice bran oil and sesame oil (4:5, w/w) and a synergistic mixture of beeswax and stearic acid (3:1, w/w) as oleogelators. Fish oil and β-sitosterol were incorporated at 10% (w/w) and 5% (w/w), respectively of the total oil mixture, while β-carotene was included at 0.1, 0.25, 0.5, and 1 % (w/w). The oils and oleogels were evaluated for their properties and storage stability in terms of rheological stability, oxidative stability, and β-carotene content until 4 months of storage. The incorporation of fish oil did not cause any significant changes in the properties of the oleogels. The incorporation of β-carotene resulted in a more uniform microstructure and increased gel strength, whereas oil binding capacity and thermal and molecular properties of the oleogels were not influenced by β-carotene. Oleogels exhibited higher oxidative stability and less β-carotene loss during storage than the oils. The incorporation of β-carotene enhanced the oxidative stability of the oleogels. The findings of this study suggested that there is a potential for preparing oleogels incorporated with bioactive compounds with good stability.

Farnesol‐Imprinted Nanospheres (FINs) as Quorum Sensing Modulators of Candida albicans Hyphae Formation

AbstractCandida albicans (C. albicans) produces farnesol as a quorum sensing molecule that suppresses its filamentation. In this study, we synthesized farnesol‐imprinted nanospheres (FINs) to investigate their impact on the morphogenic transition of C. albicans, a fungus known for its pathogenicity in superficial and systemic candidiasis. FINs, synthesized for this purpose, exhibited a significantly higher binding capacity for farnesol compared to control polymers, with a 6.5‐fold increase observed. These polymers displayed a spherical morphology with diameters ranging from 500–700 nm. Treatment with FINs resulting in an increase in hyphae formation in C. albicans, indicating effective capture farnesol by the FINs. This increase in hyphae formation corresponded to a suppressed yeast form of the fungus. Consequently, FINs hold promise as a potential compound to mitigate the severity of disseminated candidiasis by depleting yeast forms. Interestingly, pre‐incubated of FINs with 0.1 mM of farnesol led to a reduction in C. albicans filamentation. This finding suggests that FINs have the capability to adsorb and release farnesol. Therefore, FINs could serve as a delivery agent for farnesol, offering protection against C. albicans filamentation. Overall, the synthesis of FINs presents a promising approach to combating C. albicans infection, whether by reducing disseminated candidiasis or preventing fungal superficial localization.