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The objective of this study was to apply molecular docking and molecular dynamics (MDs) simulation approaches to investigate the host–guest interactions between natural Cyclodextrins (CDs) (Alpha, Beta and Gamma Cyclodextrins) and some modified CDs (hydroxypropyl, sulfobutylether and randomly substituted methyl Beta Cyclodextrins) with Ataluren as a small molecule drug designed for diseases attributable to a nonsense mutation. Molecular docking results presented that randomly substituted methyl beta Cyclodextrin (RMBCD) has the highest binding affinity and Alpha Cyclodextrin (ACD) has the lowest binding affinity to Ataluren. According to the MDs simulation results, ACD and hydroxypropyl Cyclodextrin have not proper cavity for encapsulation of Ataluren. In contrast, Ataluren was totally included into the Beta Cyclodextrin (BCD), Gamma Cyclodextrin, sulfobutylether Beta Cyclodextrin (SBECD) and RMBCD due to appropriate interior capability. Moreover, MDs results showed that SBECD has the most conformational flexibility and BCD has the most conformational stability during simulation time. The results of this paper may open new paths to use this formulation for further researches in the delivery mechanism of hydrophobic pharmaceutical molecules. [ABSTRACT FROM AUTHOR]

In situ generated copper acetylides react with isocyanates and oxiranes to form a decent range of morpholine derivatives. The reactions proceeded with acceptable yields and excellent regioselectivity. The presence of oxygen and moisture completely inhibited the reaction. The scope of the reaction is wide and the reactions involve consecutive C–C, C–N, and C–O bond formations. [ABSTRACT FROM AUTHOR]

In this work, graphene oxide/metal–organic framework-74/Fe3O4/polytyramine (GO/MOF-74/Fe3O4/PTy) nanoporous composite was synthesized as a sustainable sorbent for magnetic dispersive micro-solid phase extraction (MD-µ-SPE) of prokinetic drugs. The new nanosacle sorbent in combination with high performance liquid chromatography–ultraviolent detection (HPLC–UV) was applied for simultaneous trace quantification of target drugs in human plasma. MOF-74 and PTy were used as surface modifiers to improve the properties of GO nanosheets, such as surface area-to-volume ratio, adsorption capacity, hydrophobic interactions and selectivity. A composite of GO/MOF-74/Fe3O4 was fabricated and then an oxidative polymerization of tyramine was performed on the surface of sorbent using horseradish peroxidaze (HRP) enzyme as a catalyst. The characterization of the hybrid sorbent was evaluated using scanning electron microscopy (SEM), energy-dispersive X-ray analysis (EDX), X-ray diffraction (XRD) and Fourier transform-infrared (FT-IR) spectroscopy. The limit of detections (LODs, S/N = 3) for domperidone (DOM) and itopride (ITP) were 0.4 and 1.1 ng mL−1, respectively. Notable linearity (0.995 ≥ r2 ≥ 0.991) and practical dynamic concentration ranges of 1.5–1100.0 ng mL−1 and 4.0–1750.0 ng mL−1 were obtained for DOM and ITP, respectively. Intra-assay (≤ 8.6%, n = 12) and inter-assay (≤ 9.0%, n = 12) precisions along with appreciable accuracies (≤ 9.3%) demonstrated satisfactory performance of the current method. Ultimately, this approach was utilized for trace monitoring of DOM and ITP in human plasma after low dose administration and some pharmacokinetic features were investigated in detail. [ABSTRACT FROM AUTHOR]

Here, a commercially available absorbent with a high absorbance capacity (Cloisite 15A) together with the high active nano photocatalyst (AEROXIDE TiO P 25) and polyamidoamine based dendrimer (PAMAM) were immobilized on polyester fabric through simple pad-dry-cure method for removing dye from an aqueous solution. Using three components with good activities toward discoloration expected to produce a substrate with an excellent discoloration capacity. FESEM images with EDX patterns and X-ray diffraction spectra revealed the presence of nanoclay and nano TiO on the surface of the fabric. Discoloration of Reactive Red 4 (RR4) was carried out successfully by addition of a piece of the treated fabric in the dye solution under UVA irradiation. UV-visible spectra of the remaining solutions after discoloration indicated complete discoloration of RR4 solution for several times. The photocatalytic properties of the treated fabric was not changed after consecutive discoloration however the fabric surface was colored due to the presence of nanoclay on the surface acting as the dye absorbent. Graphical Abstract: [ABSTRACT FROM AUTHOR]

A sustainable hybrid material based on carbonized cotton cloth/zeolite imidazolate framework-71/Fe 3 O 4 /polythionine (CC/ZIF-71/Fe 3 O 4 /PTh) was synthesized and applied in ultrasound-assisted dispersive magnetic solid-phase extraction (USA-DMSPE) followed with high performance liquid chromatography-ultraviolet detection (HPLC-UV) for simultaneous quantitation of diclofenac (DIC) and febuxostat (FEB) in human plasma. The surface of CC was modified with nanoarrays of zeolite imidazolate framework-71/Fe 3 O 4 /Polythionine. At first, an in situ synthesis of ZIF-71 in the presence of CC was carried out, and followed with magnetization process and oxidative polymerization of thionine. The nano-modifier agents improved the merits of the sorbent involving stability, porosity, mast transfer, π-π interactions and selectivity of CC. Characterizations of the hybrid sorbent were examined with different instrumental techniques. The limits of detection (LODs, S / N = 3) were recognized 2.1 ng mL -1 for DIC and 3.7 ng mL -1 for FEB. Acceptable linearity (0.992 ≤ r 2 ≤0.996) and relatively broad dynamic ranges of 10.0-1800.0 ng mL -1 and 15.0-2500.0 ng mL -1 were achieved for DIC and FEB, respectively. Reasonable intra-assay (≤7.2%, n = 9) and inter-assay (≤7.5%, n = 9) precisions as well as appropriate accuracies (≤8.0%) were provided illustrating applicability of the current approach for analytical purposes. Eventually, CC/ZIF-71/Fe 3 O 4 /PTh was employed as four-part sorbent for the assessment of DIC and FEB in human plasma at trace levels and subsequently main pharmacokinetic data such as T 1/2 , T max, C max , and AUC 0-24 of these drugs were comprehensively investigated., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)