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Essential oils are widely recognized as natural alternatives to pharmaceutical antibacterial and antifungal agents. With respect to standard pharmaceutics, the advantages of essential oils are their (i) low production costs, (ii) lack of chemical and biochemical drawbacks that are intrinsic to the synthetic production process and (iii) good tolerance by humans. On the other hand, the liquid nature of essential oils poses concerns about their actual application in different therapeutic issues regarding their persistence and the ability to control or prolong drug release. In this study, two essential oils from oregano and winter savory showing antibacterial and antifungal features were complexed in a solid state with beta-cyclodextrin. Host–guest inclusion complexes were characterized using FT-IR spectroscopy, ESI-MS and GC-MS techniques. Manyfold terpenic and non-terpenic components of the oils could be observed and unambiguously identified as being included inside the carbohydrate hosts. Many of them provided a specific biocidal action. Indeed, essential oil host–guest inclusion products were tested against two Candida species and an S. aureus reference strain, showing that the oils effectively maintained their liquid performances. Solid-state tablets of the essential oil inclusion complexes embedded in polyvinylpyrrolidone could be obtained. These results pave the way for the solid-state application of essential oils in antibacterial and antifungal pharmaceutical treatments. [ABSTRACT FROM AUTHOR]

A new supramolecular antioxidant bioconjugate based on cellulose nanowhisker (CNW) and gallic acid (GA) was developed by grafting β-CD on the surface of CNW and then employing host- guest chemistry to involve GA. Our challenge was to explore the effect of supramolecular conjugation of antioxidant molecules versus their covalent binding on the CNW backbone on the antioxidant activity. The synthesis of these products was confirmed using Fourier transform infrared (FT-IR) and differential scanning calorimetry (DSC) analyses. The antioxidant activity of gallic acid (GA) containing products, both products including its non-covalent interactions with CNW-g-β-CD and covalent bonding with CNW were experimentally evaluated using DPPH test. Theoretical calculations using Gaussian software and the density functional theory (DFT) method were also performed. The results showed that GA's antioxidant activity increased in non-covalent conjugated form. Hydrogen atom transfer (HAT) was used to predict the antioxidant activity of GA in computational methods. These findings not only expand our understanding of the structure-activity relationships in antioxidant systems but also provide valuable insights that can aid in the design and development of novel biopolymer-based antioxidants with improved properties. [Display omitted] • A new supramolecular antioxidant bioconjugate based on cellulose CNW and GA was developed. • Antioxidant activities were evaluated both experimentally and using DFT method. • Supramolecular conjugation versus covalent binding of antioxidant on CNW backbone was studied. • Results showed that GA's antioxidant activity increased in non-covalent conjugated form. [ABSTRACT FROM AUTHOR]

This work aimed to synthesize hydrogels by combining carbazole (Carb) with 2-hydroxy, β-cyclodextrin (HPβCD)/polyacrylamide (PAA) hybrid complexes. The hydrogels were then evaluated for their potential use in treating infected wounds. The physicochemical structures of the preparations were evaluated using several characterization methods including FTIR, FESEM, EDX, XRD, pH sensitivity, and TGA. Moreover, In vitro release, toxicity, antibacterial activity and in vivo infected wound healing activity were evaluated. Physicochemical testing verified the effective synthesis of the preparations and the timely release of Carb. The P(AA-co-AM)/HPβCD material exhibited an open structure characterized by macroscopic voids, whereas the hydrogels displayed surfaces that were not uniform. The FTIR analysis revealed the creation of a novel polymeric hydrogel composed of HPβCD as the main polymer structure. The hydrogels exhibited good reversible swelling and recoverable deformation, with an optimal swelling ratio of 30.12 achieved at pH 7.4. The antibacterial and safety of the formulations were validated by in vitro studies. β.Dex/PAA/Carb hydrogels have been shown to effectively expedite the healing of infected wounds by promoting the production of CD31, FGF-2, and COL1A, while reducing the levels of ROS, CD68, COX-2, and NF-κB. Overall, the combination of Carb, β.Dex, and PAA molecules had a synergistic impact on the healing process of infected wounds. [Display omitted] • β.Dex/PAA/Carb bio-composites was successfully synthesized for the first time. • β.Dex/PAA/Carb shows in vitro and in vivo antibacterial properties. • β.Dex/PAA/Carb decreased tissue inflammation, by ROS, NF-κB and COC-2 cell+ bio-synthetization. • β.Dex/PAA/Carb improve proliferative and maturation stage by angiogenesis and fibroblast migration mature collagen (COL1A cell+) bio-synthetization. • β.Dex/PAA/Carb accelerated bacteria infected wound healing process. [ABSTRACT FROM AUTHOR]

[Display omitted] • β-CD was modified with maleic anhydride to reduce its grafting hindrance. • The mass transfer resistence of BPA adsorption on PP-g-MAH-β-CD was explored. • A theoretical maximum saturated adsorption capacity of 169.06 mg/g was obtained. • PP-g-MAH-β-CD showed nearly unchanged BPA adsorption capacity in 15 cycles. A large amount of soluble beta-cyclodextrin (β-CD) was immobilized on polypropylene non-woven fabric (PP) by radiation and chemical grafting to obtain PP-g-MAH-β-CD, which can effectively adsorb bisphenol A (BPA) in water. A longer chemical chain was grafted by β-CD through the pre-modification, which effectively reduced the steric hindrance of further grafting reaction and made the grafting degree of β-CD on PP fabric higher. In addition, the adsorption mass transfer resistance of fabrics with different grafting degrees was calculated according to non-equilibrium thermodynamics to explore the effect of grafting degree on adsorption. The characterization results confirmed the successful preparation of PP-g-MAH-β-CD. The theoretical maximum saturated adsorption capacity of PP-g-MAH-β-CD was 146.55 mg/g. PP-g-MAH-β-CD was easy to recycle, and the adsorption capacity did not decrease significantly after 15 cycles of adsorption and desorption experiments. [ABSTRACT FROM AUTHOR]

Purpose: The main aim of the present study was to design, fabrication and physicochemical characteristics of the magnetogel nanospheres as carriers for Cisplatin in the in vitro environment. Methods: Magnetic nanospheres were synthesized by using a chemical co-precipitation method and coated by sodium alginate through double emulsion method. Then cisplatin was encapsulated into β-cyclodextrin -sodium alginate grafted magnetic nanospheres. The physicochemical properties of the sodium alginate grafted magnetic nanospheres were characterized by using FTIR, particle size analyzing, vibrating sample magnetometry, thermogravimetric and SEM analysis. Also the drug entrapment efficiency, content and in vitro release profile were investigated. Results: Size distribution results revealed that the particles size was distributed in the range of 50± nm. Also morphological properties showed that particles are separated and spherical with the grafted layers of the polymer. The release profile data were in the acceptable range compared to the blank (cisplatin solution). Conclusion: It could be concluded that the sodium alginate grafted magnetic nanospheres could act as a slow and controlled release system to deliver cisplatin.

The main objective of this study was to prepare quick dispersible tablets of drug sumatriptan succinate, which can rapidly disintegrate in the saliva using three different superdisintegrants that is, sodium starch glycolate, crospovidone, and croscarmallose sodium with taste masking polymer beta-cyclodextrin and aspartame as a sweetener. The taste masking of the drug was done by mixing it with the polymer beta-cyclodextrin using solvent evaporation method and then mixing optimized quantity of aspartame to it. The quick dispersible tablets were prepared by direct compression technique using taste masked drug and other formulation excipients. The effect of various super disintegrants in three different concentrations has been studied. The prepared tablets were evaluated for wetting time, in-vitro disintegration time, strength, and in-vitro dissolution time. As per the results obtained, it was found that the formulation batch no. 4 was found to be the best formulation, as the data’s obtained by it was found to be in the required range of mouth dissolving tablets.

The aim of this study was to produce innovative edible films and coatings with various combinations of materials, in order to achieve the best possible resulting properties. More specifically, the effect of cellulose nanocrystals (CNC) or beta-cyclodextrin (CD) addition to chitosan (CH) films and the development of composite CH–CNC–CD films were investigated. According to the results, most properties of both CH–CNC and CH–CD edible films were improved. The viscosity of the solutions was decreased up to 50% while the surface tension was minimally changed even at high levels of CNC or CD addition. Furthermore, oxygen and water vapor permeability of the CH–CNC and the CH–CD edible films was decreased, whereas transparency and heterogeneity were increased. On the other hand, the study of the composite CH–CNC–CD films, showed that CNC improved viscosity, supporting thus the coating procedure. Moreover, CNC led to more stable structures with enhanced mechanical properties. Finally, CD mostly contributed to the improvement of the optical properties (lighter color and increased transparency).

Objective: Dysregulation of cholesterol metabolism in the brain is responsible for many lipid storage disorders, including Niemann-Pick disease type C (NPC). Here, we have investigated whether cyclodextrin (CD) and apolipoprotein A-I (apoA-I) induce the same signal to inhibit cell cholesterol accumulation by focusing on the main proteins involved in cholesterol homeostasis in response to CD and apoA-I treatment. Materials and Methods: In this experimental study, astrocytes were treated with apoA-I or CD and then lysed in RIPA buffer. We used Western blot to detect protein levels of 3-hydroxy-3-methyl-glutaryl coenzyme A reductase (HMGCR) and ATP-binding cassette transporter A1 (ABCA1). Cell cholesterol content and cholesterol release in the medium were also measured. Results: ApoA-I induced a significant increase in ABCA1 and a mild increase in HMGCR protein level, whereas CD caused a significant increase in HMGCR with a significant decrease in ABCA1. Both apoA-I and CD increased cholesterol release in the medium. A mild, but not significant increase, in cell cholesterol content was seen by apoA-I; however, a significant increase in cell cholesterol was detected when the astrocytes were treated with CD. Conclusion: CD, like apoA-I, depletes cellular cholesterol. This depletion occurs in a different way from apoA-I that is through cholesterol efflux. Depletion of cell cholesterol with CDs led to reduced protein levels of ABCA1 along with increased HMGCR and accumulation of cell cholesterol. This suggested that CDs, unlike apoA-I, could impair the balance between cholesterol synthesis and release, and interfere with cellular function that depends on ABCA1. [ABSTRACT FROM AUTHOR]

The poor drug solubility is a major challenge for many of drug formulations because the poorly water soluble drugs have many problems associated with conventional dosage forms, such as low bioavailability. The field of nanotechnology has grown in recent years to solve of solubility and bioavailability problems. As a result, the objective of this the research was to improve the solubility of ramipril (RAM), a drug that is poorly water soluble, by using nanosponges based on cyclodextrin which are a kind of nanotechnology shaped by reacting with appropriate cross-linker agents with the cyclodextrin. In this study, diphenyl carbonate and ß-cyclodextrin were used to prepare ramipril loaded nanosponge. The method of Higuchi and Connors was used to draw diagrams of phase solubility which then were used to calculate the apparent stability and complexity values. The results had shown that ramipril's aqueous solubility was improved significantly by using nanosponge in comparison with plain ramipril. [ABSTRACT FROM AUTHOR]

Mechanosensitive (MS) channels that are activated by the ‘force-from-lipids’ (FFL) principle rest in the membrane in a closed state but open a transmembrane pore in response to changes in the transmembrane pressure profile. The molecular implementations of the FFL principle vary widely between different MS channel families. The function of MS channels is often studied by patch-clamp electrophysiology, in which mechanical force or amphipathic molecules are used to activate the channels. Structural studies of MS channels in states other than the closed resting state typically relied on the use of mutant channels. Cyclodextrins (CDs) were recently introduced as a relatively easy and convenient approach to generate membrane tension. The principle is that CDs chelate hydrophobic molecules and can remove lipids from membranes, thus forcing the remaining lipids to cover more surface area and creating tension for membrane proteins residing in the membranes. CDs can be used to study the structure of MS channels in a membrane under tension by using single-particle cryo-electron microscopy to image the channels in nanodiscs after incubation with CDs as well as to characterize the function of MS channels by using patch-clamp electrophysiology to record the effect of CDs on channels inserted into membrane patches excised from proteoliposomes. Importantly, because incubation of membrane patches with CDs results in the activation of MscL, an MS channel that opens only shortly before membrane rupture, CD-mediated lipid removal appears to generate sufficient force to open most if not all types of MS channels that follow the FFL principle.

Polyphenols are inversely associated with the incidence of chronic diseases, but therapeutic use is limited by poor stability and bioaccessibility. Encapsulation has been shown to overcome some of these limitations. A selection of polyphenols (catechin, gallic acid, and epigallocatechin gallate) and their combinations were encapsulated in beta-cyclodextrin (βCD). Encapsulation was characterized and the thermal and storage stability was evaluated using the 2,2-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assay. The samples were then subjected to in vitro digestion using a simple digestion (SD) model (gastric and duodenal phases) and a more complex digestion (CD) model (oral, gastric, and duodenal phases). Thereafter, the chemical (oxygen radical absorbance capacity assay) and cellular (dichlorofluorescein diacetate assay in Caco-2 cells) antioxidant and antiglycation (advanced glycation end-products assay) activities were determined. Inclusion complexes formed at a 1:1 molar ratio with a high encapsulation yield and efficiency. Encapsulation altered the morphology of the samples, increased the thermal stability of some and the storage stability of all samples. Encapsulation maintained the antioxidant activity of all samples and significantly improved the antiglycation and cellular antioxidant activities of some polyphenols following SD. In conclusion, the formed inclusion complexes of βCD with polyphenols had greater storage stability, without altering the beneficial cellular effects of the polyphenols.

Many drug candidates fail to complete the entire drug development process because of poor physicochemical properties. Solubility is an important physicochemical property which plays a vital role in various stages of drug discovery and development. Several methods have been proposed to enhance the solubility of drugs, and complex formation with cyclodextrins is among them. Beta-cyclodextrin (βCD) is a common excipient for solubilization of drugs. The aim of this study is to develop the mechanistic QSPR models to predict the solubility enhancement of a drug in the presence of βCD. In this study, the solubility enhancement of some drugs in the presence of 10mM βCD at 25°C was experimentally determined or collected from the literature. Two different models to predict the solubilization by βCD were developed by binary logistic regression using structural properties of drugs with more than 80% accuracy. Polar surface area and excess molar refraction are the main parameters for estimating solubilization by βCD. Moreover, other descriptors related to hydrophobicity and the capability of hydrogen bonding formation of molecules could improve the accuracy of the established models., (Published by Elsevier Masson SAS.)

The quality loss of fruit and vegetables should be minimized to reduce food waste during retail. In that sense, sustainable and effective post-harvest techniques/technologies are needed, showing active packaging including encapsulated essential oils a high potential. In that sense, we studied the effect of different sized active packages (including β-cyclodextrin-EOs inclusion complex) on the quality of grapes, nectarines, and lettuces (as models of berry fruit, stone fruit, and leafy vegetables) during storage at 2°C (90–95% relative humidity). The active industrial tray showed the best effect on grapes and lettuce quality, as it reduced rachis dehydration and product weight loss (reduced by ≈50% in grapes after 30 days), reduced berry shatter (reduced by ≈40% in grapes after 30 days), highly maintained the physicochemical quality (soluble solid content, titratable acidity and firmness), and also reduced microbial growth (0.5–1.4 lower log units than non-active industrial tray). For nectarines, the package with the biggest active surface (large tray, 200 × 300 × 90) also showed the best-quality retention compared to smaller packages, showing nectarines within active large tray better microbial quality (0.6–1 lower log units than non-active large tray) and firmness. As expected, flow packaging of nectarines (using active trays) better controlled the product weight loss. In conclusion, active cardboard packages with greater active surface better preserved quality of grapes, nectarines and lettuce, which sensory quality was accepted after more than 30, 25, and 14 days at 2°C, respectively, contrary to non-active samples (~1 week less).

Abstract This clinical trial compared the efficacy of doxycycline (DOX) in β-cyclodextrin (DOX)/βCD) with DOX- alone in gel on thirty-three subjects with periodontitis. Patients were randomized to group 1 GI; 10% DOX + scaling and root planning (SRP); group 2 (GII (10% DOX /β-CD + SRP), and group 3 (GIII; SRP). Gels were applied in GI and GII at baseline (T0) and 30 days later (T1). Periodontal Probing Depth (PPD), Clinical Attachment Level (CAL), Bleeding on Probing (BOP) and Visible Plaque Index (VPI) were evaluated at (T0), 30 days (T1) and 60 days after T0 (T2). Bone density was analyzed after 18 months (T3). GII showed the most significant reduction of PPD (2.62 mm; p

The role of beta-cyclodextrin (β-CD) in cholesterol removal primarily from mammalian cells and secondly from dairy products has been studied thoroughly in recent years. Although the physicochemical characterization of the inclusion compound of cholesterol in β-CD has been achieved by various methods, no crystal structure has been determined so far. We report here the crystal structure of the inclusion compound of cholesterol in β-CD. The inclusion complex crystallizes in the triclinic space group P1 forming head-to-head dimers which are stacked along the c-axis. One well-defined cholesterol molecule ‘axially’ encapsulated inside the β-CD dimer and 22 water molecules that stabilize the complexes in the crystalline state comprise the asymmetric unit of the structure. The dimers are arranged in an intermediate (IM) channel packing mode in the crystal. Moreover, MD simulations, at 300 and 340 K, based on the crystallographically determined coordinates of the complex show that the formed cholesterol/β-CD inclusion compound remains very stable in aqueous solution at both temperatures.

Aiming at low dyeing rate and poor color fastness of cellulose fabric dye with turmeric pigment, polycarboxylic acid cross-linking method is used to graft β-cyclodextrin through citric acid to viscose fiber for modification, and the inclusion of curcumin is also performed. Through the single-factor experiments, the optimum modification process is determined as follows; β-cyclodextrin concentration 80 g/L, citric acid concentration 80 g/L, 2 h reaction time, curing temperature 120 °C, sodium phosphite concentration 40 g/L. Waterless dyeing process; using absolute ethanol as solvent, bath ratio 1 :50, curcumin 5% ( owf), dyeing at 80 °C for 45 min. The results show that the dyeing effect and fastness of viscose fabric are improved by this method. The final K/S value of the dyed fabric is 4. 287, and the color fastness can reach more than 3 grades. The cross-linking of esterification is shown by infrared spectroscopy, and the inclusion is shown by infrared spectroscopy and X-ray diffraction. [ABSTRACT FROM AUTHOR]

This study presents the synthesis of silica particles bearing two beta-cyclodextrin (BCD) (beta-cyclodextrin-BCD-OH and diamino butane monosubstituted beta-cyclodextrin-BCD-NH2). The successful synthesis of the BCD-modified silica was confirmed by FT-IR and TGA. Using contact angle measurements, BET analysis and SEM characterization, a possible formation mechanism for the generation of silica particles bearing BCD derivatives on their surface was highlighted. The obtained modified silica displayed the capacity to remove bisphenol A (BPA) from wastewater due to the presence of the BCD moieties on the surface of the silica. The kinetic analysis showed that the adsorption reached equilibrium after 180 min for both materials with qe values of 107 mg BPA/g for SiO2-BCD-OH and 112 mg BPA/g for SiO2-BCD-NH2. The process followed Ho’s pseudo-second-order adsorption model sustaining the presence of adsorption sites with different activities. The fitting of the Freundlich isotherm model on the experimental results was also evaluated, confirming the BCD influence on the materials’ adsorption properties.

Essential oils are widely recognized as natural alternatives to pharmaceutical antibacterial and antifungal agents. With respect to standard pharmaceutics, the advantages of essential oils are their (i) low production costs, (ii) lack of chemical and biochemical drawbacks that are intrinsic to the synthetic production process and (iii) good tolerance by humans. On the other hand, the liquid nature of essential oils poses concerns about their actual application in different therapeutic issues regarding their persistence and the ability to control or prolong drug release. In this study, two essential oils from oregano and winter savory showing antibacterial and antifungal features were complexed in a solid state with beta-cyclodextrin. Host–guest inclusion complexes were characterized using FT-IR spectroscopy, ESI-MS and GC-MS techniques. Manyfold terpenic and non-terpenic components of the oils could be observed and unambiguously identified as being included inside the carbohydrate hosts. Many of them provided a specific biocidal action. Indeed, essential oil host–guest inclusion products were tested against two Candida species and an S. aureus reference strain, showing that the oils effectively maintained their liquid performances. Solid-state tablets of the essential oil inclusion complexes embedded in polyvinylpyrrolidone could be obtained. These results pave the way for the solid-state application of essential oils in antibacterial and antifungal pharmaceutical treatments.

Inclusion complexes based on β-cyclodextrin (β-CD) and antimicrobial compounds, were prepared by co-precipitation method, and characterized by entrapment efficiency (EE), thermal analysis, X-ray diffraction, 1H NMR spectroscopy, and water sorption. In addition, experiments associated to evaluate the effect of relative humidity on the release of active compounds and antifungal tests were performed. The analysis evidenced the encapsulation of active compounds into the β-CD structure with EE of 91 ± 4.1% and 66 ± 2.1% for β-CD/cinnamaldehyde and β-CD/eugenol complexes, respectively. Additionally, high relative humidities favored the release of active compounds from inclusion complexes. On the other hand, inclusion complexes were able to control the growth of B. cinerea , which was evidenced by a reduction of its mycelialradial growth. Finally, specific interactions between the active compounds and β-CD were evaluated through molecular dynamics simulation techniques. According to the obtained results, these complexes could be applied as additives in the design of antifungal packaging. Unlabelled Image • β-CD inclusion complexes were prepared by co-precipitation method. • Differences in host-guest interactions were evidenced. • Inclusion complexes evidenced antifungal activity against B. cinerea. • Higher relative humidities favored the release of active compounds. [ABSTRACT FROM AUTHOR]

Abstract In order to quantitatively study the matching between hydrophobically associating polymers (HAPs) and reservoir pore-throat size in offshore oilfields, the geological characteristics and fluid properties of the S area reservoir in the Bohai Oilfield were used as a research platform. After determining the matching of HAP solutions with different association degrees and core permeabilities using a seepage experiment at a constant flow rate, the matching between the diameter of the HAP aggregates (D h) and the median pore-throat radius was quantified by combining the relationship between core permeability and median pore-throat radius. Finally, the importance of matching on the oil displacement effect of the HAP solution was demonstrated using homogeneous cores and heterogeneous cores with separate injection and production interlayers. The results showed that the diameter of the HAP aggregates, as well as their morphology and ability to increase viscosity, were highly related to the association degree of HAP. As the association degree of HAP was varied, the matching between cores with different permeabilities and the beta-cyclodextrin (β-CD)/HAP compound systems also changed. Under the experimental conditions used in this study, the ratio between the median pore-throat radius and D h ranged from 4 to 7. During the process of HAP flooding, suitably increasing the D h , i.e., increasing the association degree between HAP molecules, could allow control of the mobility of the HAP solution. The oil displacement effect of HAP was closely related to the matching between the HAP and reservoir pore-throat, rather than the viscosity of the HAP solution. Good matching between the HAP and reservoir pore-throat not only achieves fluid diversion but can also expand the swept volume in the low-permeability layer to ensure good oil displacement ability. Highlights • As for HAP, the diameter of aggregates, morphology and ability to increase viscosity were highly related to the association degree of HAP. • The oil displacement effect of HAP was closely related to the compatibility between the HAP and reservoir pore-throat instead of the viscosity. • Well compatibility not only achieves fluid diversion but can also expand the swept volume in the low-permeability layer. [ABSTRACT FROM AUTHOR]

A straightforward glycosylation method is described to regio‐ and stereoselectively introduce two α‐l‐fucose moieties directly to the secondary rim of β‐cyclodextrin. Using NMR and MS fragmentation studies, the nonasaccharide structure was determined, which was also visualized using molecular dynamics simulations. The reported glycosylation method proved to be robust on gram‐scale, and may be generally applied to directly glycosylate β‐cyclodextrins to make well‐defined multivalent glycoclusters. [ABSTRACT FROM AUTHOR]

Abstract In this work, novel photoluminescent Ag nanoclusters (Ag NCs) with red emission are synthesized and successfully used for detecting iodide ion (I−). The dihydrolipoic acid (DHLA) is used as the stabilizing agent and beta-cyclodextrin (β-CD) is used as the auxiliary stabilizing agent. DHLA and β-CD are combined with Ag atoms by the formation of Ag S bonds and hydrophobic interaction, respectively. Functionalization of β-CD endows good photoluminescent properties and solubility in water to the Ag NCs. The obtained DHLA and β-CD-protected Ag NCs (DHLA/β-CD-Ag NCs) are spherical and display a dispersed state. However, the DHLA/β-CD-Ag NCs are aggregated in the presence of I−, accompanied by the decrease in their fluorescence intensity. Because the integrity of β-CD cavities is retained on the surface of DHLA/β-CD-Ag NCs, which preserves their capability for I− host–guest recognition, the DHLA/β-CD-Ag NCs combine with I− through the formation of inclusion complexes. Based on this phenomenon, the prepared DHLA/β-CD-Ag NCs can be designed as a novel fluorescent probe for I− detection. The limit of detection (LOD) is calculated as 0.06 μM, indicating that it is an ideal probe for I− detection in practical applications. Graphical Abstract Unlabelled Image Highlights • The synthesis of DHLA/β-CD-Ag NCs is simple, rapid, and low-cost. • The DHLA/β-CD-Ag NCs show good optical properties, stability, and solubility. • I− triggers aggregation of DHLA/β-CD-Ag NCs, causing the quenching of fluorescence. • Analysis of I− in real samples with good sensitivity and selectivity is achieved. [ABSTRACT FROM AUTHOR]

This study demonstrated the first application of hydrophilic interaction chromatography (HILIC) with evaporative light scattering detection (ELSD) for the analysis of beta-cyclodextrin in a peptide nasal formulation. The method utilized an Accucore™ 150 Amide HILIC packing together with an isocratic mobile phase of 65% acetonitrile/35% water with a runtime of 10 minutes and easily separated alpha-, beta- and gamma-cyclodextrins. The method was validated with respects to accuracy, precision, reproducibility, stability, specificity and sensitivity. This method provided better sensitivity compared to other reversed phase HPLC methods and was easier to run than other techniques for the quantitation of cyclodextrins in pharmaceutical formulations. [ABSTRACT FROM AUTHOR]

This clinical trial compared the efficacy of doxycycline (DOX) in β-cyclodextrin (DOX)/βCD) with DOX- alone in gel on thirty-three subjects with periodontitis. Patients were randomized to group 1 GI; 10% DOX + scaling and root planning (SRP); group 2 (GII (10% DOX /β-CD + SRP), and group 3 (GIII; SRP). Gels were applied in GI and GII at baseline (T0) and 30 days later (T1). Periodontal Probing Depth (PPD), Clinical Attachment Level (CAL), Bleeding on Probing (BOP) and Visible Plaque Index (VPI) were evaluated at (T0), 30 days (T1) and 60 days after T0 (T2). Bone density was analyzed after 18 months (T3). GII showed the most significant reduction of PPD (2.62 mm; p <0.003), and greatest gain in CAL (2.54 mm p <0.003) at T2. BOP and the VPI had a strong reduction in all groups at T2 (p <0.05), both decreased by ≥5 times and 2 times, respectively, in all groups at T1. Bone density increased in all groups in radiographs (T3). The use of DOX encapsulated in β-CD gel with SRP resulted in significant improvements in clinical periodontal parameters; such molecular inclusion of doxycycline into β-CD in gel for local application is relatively simple and useful in dentistry. [ABSTRACT FROM AUTHOR]

We prepared a drug carrier which consisted of injectable methacrylated glycol chitosan (MGC) hydrogel, and a conjugate of 6-monodeoxy-6-monoamino-β-cyclodextrin⋅hydrochloride (6-NH2-β-CD⋅HCl), polyethylene glycol (PEG), and folic acid (FA) for the local delivery and improved cellular uptake of paclitaxel (PTX) (MGC/CDPF-ic-PTX). CDPF refers to a conjugate of 6-NH2-β-CD⋅HCl, PEG, and FA. The anti-cancer effect was investigated using a xenograft mouse model. As controls, the animal study on MGC/PTX and MGC/CD-ic-PTX was performed. The swelling ratio of all samples was analyzed for 7 days, and it showed a gradual increase for 3 days and a maintained state afterward. From the release result, the MGC-based samples have an initial burst for 1 day and a sustained release for 7 days. Results of cytotoxicity and animal study showed the biocompatibility and superior anti-cancer effect of MGC/CDPF-ic-PTX against breast cancer. Furthermore, histological results showed the anti-cancer capacity of MGC/CDPF-ic-PTX against breast cancer. These findings suggest that MGC/CDPF-ic-PTX has clinical potential for breast cancer therapy.

Diethyldithiocarbamate Copper II (DDC-Cu) has shown potent anticancer activity against a wide range of cancer cells, but further investigations are hindered by its practical insolubility in water. In this study, inclusion complexes of DDC-Cu with hydroxypropyl beta-cyclodextrin (HP) or sulfobutyl ether beta-cyclodextrin (SBE) were prepared and investigated as an approach to enhance the apparent solubility of DDC-Cu. Formulations were prepared by simple mixing of DDC-Cu with both cyclodextrin (CDs) at room temperature. Phase solubility assessments of the resulting solutions were performed. DDC-Cu CD solutions were freeze-dried for further characterisations by DSC, thermogravimetric analysis (TGA) and FT-IR. Stability and cytotoxicity studies were also performed to investigate the maintenance of DDC-Cu anticancer activity. The phase solubility profile deviated positively from the linearity (Ap type) showing significant solubility enhancement of the DDC-Cu in both CD solutions (approximately 4 mg/mL at 20% w/w CD solutions). The DSC and TGA analysis confirmed the solid solution status of DDC-Cu in CD. The resulting solutions of DDC-Cu were stable for 28 days and conveyed the anticancer activity of DDC-Cu on chemoresistant triple negative breast cancer cell lines, with IC50 values less than 200 nM. Overall, cyclodextrin DDC-Cu complexes offer a great potential for anticancer applications, as evidenced by their very positive effects against chemoresistant triple negative breast cancer cells.

[Display omitted] • β-CD-CA-PEG polymer was synthesized using an optimized green route. • PEG is present in the polymer's structure and contributes to the adsorption mechanism. • β-CD-CA-PEG can efficiently adsorb BPA, MB and Pb (II). • MB is entrapped by β-CD cavities & oxygen containing groups, BPA by β-CD cavities, Pb by oxygen containing groups. • The β-CD-CA-PEG polymer has very good regeneration ability and can be reused several times. A bioadsorbent was prepared by applying a green facile synthesis route, using water as solvent and beta-cyclodextrin (βCD), citric acid (CA), and polyethylene glycol (PEG) as raw materials. The synthesis parameters were optimized, and the prepared βCD-CA-PEG polymer was thoroughly characterized. With FT-IR analysis, the formation of the new polymeric structure based on a network with ester bonds between βCD, PEG, and citric acid was detected. The increase in thermal stability revealed by the TGA analysis confirmed further the polymerization. The XRD and SEM analyses demonstrated that the original structure of βCD was changed, and a new amorphous structure was formed. The results of the SEM and BET analyses showed that the polymer has relatively low surface area and porosity. The zeta potential study revealed that the polymer has a negative surface charge at a pH range of 3–10. The swelling test showed moderate water uptake, suggesting good hydrophilicity and flexibility of the polymer's network, thus enhancing the interaction with pollutants' molecules. Regarding the adsorption performance of the βCD-CA-PEG polymer, bisphenol A (BPA), methylene blue (MB), and lead (Pb(II)) were rapidly and efficiently removed from aqueous solutions. The adsorption processes followed the pseudo-second-order kinetic model for all pollutants in both mono-pollutant and multi-pollutant systems. Furthermore, BPA and Pb(II) adsorption equilibrium data were well simulated by the Langmuir model, while MB adsorption fitted well to the Sips model. The presence of natural organic matter (humic acid) or the increased ionic strength (addition of NaCl) did not significantly impact the adsorption capacity. Finally, the polymer could be easily regenerated at room temperature and retained its good adsorption performance even after five adsorption–desorption cycles. The prepared βCD-CA-PEG polymer can pose an efficient alternative adsorptive in water and wastewater treatment targeting several pollutant categories, including specific organic micropollutants, cationic dyes and heavy metals. [ABSTRACT FROM AUTHOR]

Given the limited number of materials available to design delivery platforms for nutrients, the rational combination of raw materials already approved as food ingredients and their processing through nano-micro technology can offer a unique tool for innovation. Here, we propose a nano-in-micro strategy to produce powders based on the hydrophobic protein zein, useful for the oral delivery of a hydrophilic iron source (iron bisglycinate) in anaemic patients. Iron-loaded powders were prepared through a two-step strategy consisting in the formation of a zein pseudolatex followed by a spray-drying step. To extend the manipulation space for zein and entrap iron bisglycinate, β-cyclodextrin (βCD) was selected as helping excipient. Addition of βCD allowed iron loading in the pseudolatex and greatly increased product yields after the drying process as compared to zein alone. Iron-loaded micro-sized powders were characterised by attenuated total reflectance−Fourier transform infrared (ATR-FTIR) spectra, thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC) to elucidate the role of βCD as a compatibilizer for the zein−iron system. Remarkably, micropowders released only 20% of FeBIS in a simulated gastric fluid, whereas release in a simulated intestinal fluid was almost completed in 7 h. In summary, βCD association to zein is a novel strategy to expand applications in the oral delivery of iron bisglycinate and, prospectively, to micronutrient chelates.

ABSTRACT Monocytes from HIV-infected patients produce increased levels of inflammatory cytokines, which are associated with chronic immune activation and AIDS progression. Chronic immune activation is often not restored even in patients showing viral suppression under ART. Therefore, new therapeutic strategies to control inflammation and modulate immune activation are required. Hydroxypropyl-beta-cyclodextrin (HP-BCD) is a cholesterol-sequestering agent that has been reported to be safe for human use in numerous pharmaceutical applications and that has been shown to inactivate HIV in vitro and to control SIV infection in vivo. Since cellular cholesterol content or metabolism has been related to altered cellular activation, we evaluated whether HP-BCD treatment could modulate monocyte response to inflammatory stimuli. Treatment of monocytes isolated from HIV-positive and HIV-negative donors with HP-BCD inhibited the expression of CD36 and TNF-α after LPS stimulation, independent of raft disruption. Accordingly, HP-BCD-treated cells showed significant reduction of TNF-α and IL-10 secretion, which was associated with lower mRNA expression. LPS-induced p38MAPK phosphorylation was dampened by HP-BCD treatment, indicating this pathway as a target for HP-BCD-mediated anti-inflammatory response. The expression of HLA-DR was also reduced in monocytes and dendritic cells treated with HP-BCD, which could hinder T cell activation by these cells. Our data suggest that, besides its well-known antiviral activity, HP-BCD could have an immunomodulatory effect, leading to decreased inflammatory responses mediated by antigen-presenting cells, which may impact HIV pathogenesis and AIDS progression. IMPORTANCE Chronic immune activation is a hallmark of HIV infection and is often not controlled even in patients under antiretroviral therapy. Indeed, chronic diseases with inflammatory pathogenesis are being reported as major causes of death for HIV-infected persons. Hydroxypropyl-beta cyclodextrin (HP-BCD) is a cholesterol-sequestering drug that inhibits HIV replication and infectivity in vitro and in vivo. Recent studies have demonstrated the importance of cholesterol metabolism and content in different inflammatory conditions; therefore, we investigated the potential of HP-BCD as an immunomodulatory drug, regulating the activation of cells from HIV-infected patients. Treatment of monocytes with HP-BCD inhibited the expression and secretion of receptors and mediators that are usually enhanced in HIV patients. Furthermore, we investigated the molecular mechanisms associated with the immunomodulatory effect of HP-BCD. Our results indicate that, besides reducing viral replication, HP-BCD treatment may contribute to modulation of chronic immune activation associated with AIDS.

Cellulose nanofibril (CNF) aerogels with grafted beta-cyclodextrin (β-CD) were prepared for the adsorption of phenol pollutants from water. Compared with regular wood fibers, CNF aerogel not only can immobilize more β-CDs, but also it provides higher porosity and a larger specific surface area for phenol absorption. The CNF-CD aerogel becomes mechanically robust through chemical crosslinking. It can be easily separated from water after adsorbing phenol pollutants without complicated centrifugation or filtration. A series of studies on phenol adsorption was conducted. The results indicated that the CNF-CD aerogel prepared with a suspension concentration of 3% (w/w) had the highest adsorption capability. In addition, the CNF-CD aerogel showed an excellent reusability. The results indicated that the CNF-CD aerogel is an environmentally friendly and promising adsorbent for removing phenol pollutants from water.

Raltegravir (RAL), a human immunodeficiency virus (HIV)-1 integrase inhibitor, has been administered as part of antiretroviral therapy. Studies in patients with HIV-1 have shown high variability in the pharmacokinetics of RAL, and in healthy volunteers, coadministration of proton-pump inhibitors has been shown to increase the plasma RAL concentrations. Here, we found that RAL containing a 1,3,4-oxadiazole ring is converted to a hydrolysis product (H-RAL) with a cleaved 1,3,4-oxadiazole ring at pH 1.0 and 13.0 conditions in vitro, thereby reducing the anti-HIV activity of the drug. The inclusion of cyclodextrins (beta-cyclodextrin [βCD], random methyl-βCD [RAM-βCD], and hydroxypropyl-βCD [HP-βCD]) can protect RAL from pH-induced changes. The conversion of RAL to H-RAL was detected by using various mass spectrometry analyses. The chromatogram of H-RAL increased in a time-dependent manner similar to another 1,3,4-oxadiazole-containing drug, zibotentan, using high-performance liquid chromatography. Oral bioavailability and target protein interactions of H-RAL were predicted to be lower than those of RAL. Moreover, H-RAL exhibited significantly reduced anti-HIV-1 activity, whereas combinations with βCD, RAM-βCD, and HP-βCD attenuated this effect in cell-based assays. These findings suggest that βCDs can potentially protect against the conversion of RAL to H-RAL under acidic conditions in the stomach, thereby preserving the anti-HIV-1 effect of RAL. Although clinical trials are needed for evaluation, we anticipate that protective devices such as βCDs may improve the pharmacokinetics of RAL, leading to better treatment outcomes, including reduced dosing, long-term anti-HIV-1 activity, and deeper HIV-1 suppression., (© The Author(s) 2023. Published by Oxford University Press on behalf of National Academy of Sciences.)

Ochratoxin A is mycotoxin that can contaminate a variety of agricultural commodities, including fruit juices and wines. A detection method of ochratoxin A in grape juice and wine is reported that utilizes β-cyclodextrin, polyurethane nanosponge materials for solid phase extraction clean-up of beverage samples. Infrared analysis indicated a highly cross-linked structure that correspond with vibrational frequency analysis of PM6 semi-empirical computational models. Analysis of the material through atomic force microscopy (AFM) indicated nano-sized morphological features. A liquid chromatography method using fluorescence detection (LC-FLD) was capable of detecting ochratoxin A levels below regulatory levels in grape juice and wine. The recoveries of spiked ochratoxin A (0.5-20 ng mL−1) were between 77.0-89.4% in wine and 69.1-86.5% in grape juice. [ABSTRACT FROM AUTHOR]

Abstract: Three types of choline chloride based deep eutectic solvents were prepared and used to modify magnetic chitosan. The adsorption capacity of the three deep‐eutectic‐solvent‐modified magnetic chitosan/carboxymethyl‐β‐cyclodextrin for removing methyl orange from wastewater was examined. The different deep eutectic solvents were used to strengthen the adsorption capacity of magnetic chitosan. Deep‐eutectic‐solvent‐modified magnetic chitosan/carboxymethyl‐β‐cyclodextrin materials were characterized by Fourier transform infrared spectroscopy and Brunauer–Emmett–Teller surface area measurements. Among the three deep eutectic solvents, choline chloride/glycerol (1:2) modified magnetic chitosan/carboxymethyl‐β‐cyclodextrin showed the highest adsorption capacity to methyl orange. Therefore, choline chloride/glycerol (1:3, 1:4, 1:5, 1:6) deep eutectic solvents were prepared for the assay, and choline chloride/glycerol‐modified magnetic chitosan/carboxymethyl‐β‐cyclodextrin prepared with choline chloride/glycerol (1:3) (volume: 40 μg, contact time: 30 min, and pH: 6) had the best adsorption capacity over the concentration range of 10–200 μg/mL. [ABSTRACT FROM AUTHOR]

To protect sweet orange essential oil (SOEO) from volatilization and oxidation, and also to expand the range of application in physiology or medicine, beta‐cyclodextrin (β‐CD) is employed to develop SOEO microcapsules via an inclusion encapsulation method in this study. An optimal encapsulating condition obtained from response surface methodology (RSM) is an SOEO mass of 5.66 g, an encapsulating time of 3.24 h, and an encapsulating temperature of 53.7 °C, which provides the greatest encapsulation efficiency (EE) of 50.31%. Particle size and scanning electron microscope (SEM) reveal that rhombus, trapezoid, and parallelogram can be found in optimized microcapsule aggregates with a particle size of 1.34 ± 0.58 µm. Fourier transform infrared spectroscopy (FT‐IR) and differential scanning calorimetry (DSC) confirm the encapsulation of SOEO in β‐CD. Furthermore, the release study in vitro suggests that SOEO in microcapsules can be better released in simulated gastric fluid (SGF) than in simulated intestinal fluid, and the study in vivo suggests that, β‐CD might increase the solubility and bioavailability of SOEO. Thus, the microcapsules have potentials to be applied to the biomedical industry. Practical Applications: The optimal encapsulating condition is attained using RSM, and SOEO is capsuled to be a stable form in optimized microcapsules. The active ingredients of SOEO can be exerted fully by microcapsules. The microcapsules have excellent potentials for use as biological or pharmaceutical products. In this study, microcapsules of SOEO are developed using RSM. The physical and chemical characterizations of SOEO microcapsules are analyzed. The release behaviors in vitro and in vivo are also researched. Though these works, the microcapsules increase the solubility and bioavailability of SOEO, which has potentials for application in the biomedical industry. [ABSTRACT FROM AUTHOR]

The development of biomaterials for a range of tissue engineering applications increasingly requires control over the bioavailability of biomolecular cues such as growth factors in order to promote desired cell responses. While efforts have predominantly concentrated on covalently-bound or freely-diffusible incorporation of biomolecules in porous, three-dimensional biomaterials, opportunities exist to exploit transient interactions to concentrate growth factor activity over desired time frames. Here, we report the incorporation of β-cyclodextrin into a model collagen-GAG scaffold as a means to exploit the passive sequestration and release of growth factors via guest-host interactions to control mesenchymal stem cell differentiation. Collagen-GAG scaffolds that incorporate β-cyclodextrin show improved sequestration as well as extended retention and release of TGF-β1. We further show extended retention and release of TGF-β1 and BMP-2 from β-cyclodextrin modified scaffolds was sufficient to influence the metabolic activity and proliferation of mesenchymal stem cells as well as differential activation of Smad 2/3 and Smad 1/5/8 pathways associated with differential osteo-chondral differentiation. Further, gene expression analysis showed TGF-β1 release from β-cyclodextrin CG scaffolds promoted early chondrogenic-specific differentiation. Ultimately, this work establishes a novel method for the incorporation and display of growth factors within CG scaffolds via supramolecular interactions. Such a design framework offers opportunities to selectively alter the bioavailability of multiple biomolecules within a three-dimensional collagen-GAG scaffold to enhance cell activity for a range of musculoskeletal regenerative medicine applications. Statement of Significance We describe the incorporation of β-cyclodextrin into a model CG-scaffold under development for musculoskeletal tissue engineering applications. We show β-cyclodextrin modified scaffolds promote the sequestration of soluble TGF-β1 and BMP-2 via guest-host interactions, leading to extended retention and release. Further, β-cyclodextrin modified CG scaffolds promote TGF-β1 or BMP-2 specific Smad signaling pathway activation associated with divergent osseous versus chondrogenic differentiation pathways in mesenchymal stem cells. [ABSTRACT FROM AUTHOR]

In this paper, an effective chitosan/beta-cyclodextrin/nanometer zinc oxide (CS/β-CD/Nano-ZnO) composite porous membrane was synthesized by sol-gel and polymer-assisted inverting method. Preparation conditions of CS/β-CD/Nano-ZnO were investigated by single-factor and Box-Behnken response surface methodology optimizing triethoxyvinylsilane (JH-V151), beta-cyclodextrin (β-CD), and nanometer zinc oxide (Nano-ZnO), and applied to study the adsorption characteristics of Cong red (CR) from aqueous solution using batch experiments. The optimum preparation conditions were determined that the volume fraction of JH-V151 alcohol solution was 11%, the ratio of β-CD to CS was 5.35, and the ratio of Nano-ZnO’s mass to solution’s volume was 0.36%. Different characterization methods including field-emission scanning electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, UV-visible spectroscopy, and Universal Materials Tester were used to prove the appearance, crystallinity, functional groups, swelling degree, transmittance, and tensile property of CS/β-CD/Nano-ZnO. The optimized batch experimental parameters were 50 mg L−1, 4 h, 7.0, 0.5 g L−1, and 55.0 °C as initial concentration, contact time, pH, adsorbent dose, and temperature, respectively. The maximum adsorption capacity on CR reached 96.33 mg g−1, which is 4.34 times with respect to CS. The batch experimental data were best described by a pseudo-second-order kinetics model and Langmuir isotherm model (R2 = 0.9965, theoretical saturated adsorption capacity 147.28 mg g−1). The values ∆G were − 2.09, − 4.73, and − 7.37 kJ mol−1 at 298, 308, and 318 K temperatures, respectively. The ∆H value was 76.68 kJ mol−1, indicating the endothermic and spontaneous adsorption in nature. The ∆S value was 0.26 kJ mol−1 K−1, a signal of entropy increase during adsorption. The adsorption capacity decreased only by 5.8% after six recycling runs, which indicated the reusability of CS/β-CD/Nano-ZnO. Therefore, the CS/β-CD/Nano-ZnO composite porous membrane is a promising membrane material for the efficient removal of CR from any water at large and economic scales at moderate concentration. [ABSTRACT FROM AUTHOR]

Rilpivrine is BCS class II drug used for treatment of HIV infection. The drug has low aqueous solubility (0.0166 mg/ml) and dissolution rate leading to low bioavailability (32%). Aim of this work was to enhance solubility and dissolution of rilpivirine using beta-cyclodextrin-based nanosponges. These nanosponges are biocompatible nanoporous particles having high loading capacity to form supramolecular inclusion and non-inclusion complexes with hydrophilic and lipophilic drugs for solubility enhancement. Beta-cyclodextrin was crosslinked with carbonyl diimidazole and pyromellitic dianhydride to prepare nanosponges. The nanosponges were loaded with rilpivirine by solvent evaporation method. Binary and ternary complexes of drug with β-CD, HP-β-CD, nanosponges, and tocopherol polyethylene glycol succinate were prepared and characterized by phase solubility, saturation solubility in different media, in vitro dissolution, and in vivo pharmacokinetics. Spectral analysis by Fourier transform infrared spectroscopy, powder X-ray diffraction, and differential scanning calorimetry was performed. Results obtained from spectral characterization confirmed inclusion complexation. Phase solubility studies indicated stable complex formation. Saturation solubility was found to be 10-13-folds higher with ternary complexes in distilled water and 12-14-fold higher in 0.1 N HCl. Solubility enhancement was evident in biorelevant media. Molecular modeling studies revealed possible mode of entrapment of rilpivirine within β-CD cavities. A 3-fold increase in dissolution with ternary complexes was observed. Animal studies revealed nearly 2-fold increase in oral bioavailability of rilpivirine. It was inferred that electronic interactions, hydrogen bonding, and van der Waals forces are involved in the supramolecular interactions. [ABSTRACT FROM AUTHOR]

Herein, porous Li3V2(PO4)3/C microspheres made of nanoparticles are obtained by a combination of sol spray-drying and subsequent-sintering process. Beta-cyclodextrin serves as a special chelating agent and carbon source to obtain carbon-coated Li3V2(PO4)3 grains with the size of ca. 30-50 nm. The unique porous structure and continuous carbon skeleton facilitate the fast transport of lithium ion and electron. The Li3V2(PO4)3/C microspheres offer an outstanding electrochemical performance, which present a discharge capacity of 122 mAh g−1 at 2 C with capacity retention of 96% at the end of 1000 cycles and a high-rate capacity of 113 mAh g−1 at 20 C in the voltage window of 3.0-4.3 V. Moreover, the Li3V2(PO4)3/C microspheres also give considerable cycling stability and high-rate reversible capacity at a higher end-of-charge voltage of 4.8 V. [ABSTRACT FROM AUTHOR]

We report the surface modification of 4- n -pentyl-4’-cyanobiphenyl (5CB) droplets in aqueous solution by the adsorption of sulfated β-CD/tetradecyl sulfate sodium (SC 14 S) complexes at the 5CB-aqueous interface, followed by the coating of poly(diallyldimethylammonium chloride) (PDADMAC) through electrostatic interaction. The PDADMAC/sulfate β-CD/SC 14 S complex-coated 5CB droplets are highly stable in aqueous solution. We show that bile acids are able to penetrate into the PDADMAC coating and displace the SC 14 S from the cavity of the β-CD immobilized at the surface of the 5CB droplets through the competitive host-guest recognition, consequently inducing the radial-to-bipolar configuration transition of the 5CB droplets. The integration of PDADMAC/sulfate β-CD/SC 14 S complex-coated 5CB droplets in microfluidic channels allows the selective detection of bile acids in a small sample volume (1 μL) in the presence of ascorbic acid, uric acid, creatinine and urea by observing the configuration transition of the 5CB droplets. The detection limit of the miniaturized 5CB droplet-based sensor platform for bile acids can be tuned by the number density of 5CB droplets. [ABSTRACT FROM AUTHOR]

• Underlying mechanism of rutin/CD inclusion complex evaluated using computational methods. • The rutin/CD inclusion complex was synthesized and characterized. • The rutin/CD inclusion complex was loaded in electrospun nanofibers. • The electrospun nanofibers exhibited brilliant biological properties. The β-cyclodextrin-curcumin (β-CD-Cur) complex was applied in this study to modify the PVP nanofibers. The complexation of the Cur with β-CD was investigated using density functional theory (DFT) and molecular dynamics modeling. Geometries for all compounds were optimized based on DFT-D. Then, in order to adsorb compounds on the substrate, Monte Carlo calculations were used. The physicochemical properties (morphology, surface functional groups, water absorption, water vapor permeability, solubility, and tensile strength) and biological studies such as biocompatibility, blood compatibility, drug release, and antioxidant tests were performed. The Monte Carlo/Molecular Dynamics calculations strongly affirmed the complexation of Cur with β -CD and β -CD /Cur over the polymer due to negative energies. The obtained results indicated that the β -CD /Cur complex increased the solubility of this compound in an aqueous medium. The amount of drug released reached its maximum in 48 h, which is suitable for wound healing applications. Compared to unmodified nanofibers, the amount of hemolysis decreased significantly, which indicates the favorable effects of introducing the complex and its appropriate blood compatibility for clinical studies. MTT studies showed that modified nanofibers increase cell viability after 24 and 72 h. This increase is directly related to improving the concentration of the complex from 5 to 15%. The current study provides data regarding the interactions between Cur and β-CD and their combination in the polymeric matrix. Moreover, experimental results revealed the promising potential of the fabricated structure as a nanofibrous wound dressing. [ABSTRACT FROM AUTHOR]

• Molecular modeling, SEM, and DSC confirm BrCN/βCDs inclusion complex formation. • Inclusion complexation with βCDs enhances the solubility and stability of BrCN. • The anticancer effect of BrCN is improved by encapsulation with βCDs. 6,8-dibromochrysin (BrCN), a halogenated chrysin, possesses a profound bioactivity against dengue and Zika viruses and various types of cancer. However, the pharmaceutical applications of BrCN are limited by its poor aqueous solubility. Molecular encapsulation of BrCN with beta-cyclodextrin (βCD) and its derivatives—2,6-di- O -methyl-beta-cyclodextrin (DMβCD) and 2-hydroxypropyl-beta-cyclodextrin (HPβCD)—was performed to enhance its water solubility, and the resulting inclusion complexes were characterized theoretically and experimentally. Molecular docking showed that BrCN adopted two possible orientations, namely chromone ring insertion (C-form) and phenyl ring insertion (P-form) inside the lipophilic cavities of βCD, DMβCD, and HPβCD. Molecular dynamics (MD) simulations and the molecular mechanics with generalized Born and surface area solvation (MM-GBSA) method suggested that βCD derivatives show better BrCN-encapsulating potential as evidenced by their lower binding free energy values. Phase solubility study indicated a 1:1 stoichiometry between BrCN and the hosts (A L type). The resulting inclusion complexes were characterized using scanning electron microscopy and differential scanning calorimetry. We noted that encapsulation with βCD, DMβCD, and HPβCD resulted in an approximately 27-fold, 92-fold and 104-fold increase in the aqueous solubility of BrCN, respectively and enhanced its anticancer activity against A549 and H1975 cancer cells. [Display omitted] [ABSTRACT FROM AUTHOR]

The quantitative structure−activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta−cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression equations consisting of new non-linear components (basis functions) being combinations of molecular descriptors. The model was subjected to the standard internal and external validation procedures, which indicated its high predictive power. The appearance of polarity-related descriptors, such as XlogP, confirms the hydrophobic nature of the cyclodextrin cavity. The model can be used for predicting the affinity of new ligands to β-CD. However, a non-standard application was also proposed for classification into Biopharmaceutical Classification System (BCS) drug types. It was found that a single parameter, which is the estimated value of lnK, is sufficient to distinguish highly permeable drugs (BCS class I and II) from low permeable ones (BCS class II and IV). In general, it was found that drugs of the former group exhibit higher affinity to β-CD then the latter group (class III and IV).