Browsing by Subject "SOLUBILITY"

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  • Toivola, Martta; Prisle, Nonne L.; Elm, Jonas; Waxman, Eleanor M.; Volkamer, Rainer; Kurten, Theo (2017)
    We have used COSMO-RS, a method combining quantum chemistry with statistical thermodynamics, to compute Setschenow constants (K-S) for a large array of organic solutes and salts. These comprise both atmospherically relevant solute-salt combinations, as well as systems for which experimental data are available. In agreement with previous studies on single salts, the Setschenow constants predicted by COSMO-RS (as implemented in the COSMOTherm program) are generally too large compared to experiments. COSMOTherm overpredicts salting out (positive K-S), and/or underpredicts salting in (negative K-S). For ammonium and sodium salts, K-S values are larger for oxalates and sulfates, and smaller for chlorides and bromides. For chloride and bromide salts, K-S values usually increase with decreasing size of the cation, along the series Pr4N+ <Et4N+ <Me4N+
  • Wang, Yu-Jie; Yang, Lingxi; Sontag-Strohm, Tuula (2020)
    This study investigated the mechanisms of the co-migration of phytic acid during beta-glucan isolation and its contribution to the retardation of starch hydrolysis in vitro. During the isolation, phytic acid precipitated together with beta-glucan when ethanol was added as the precipitation solvent. The precipitation of phytic acid was reduced by lowering the pH or the ethanol concentration. When 20% (NH4)(2)SO4 was used as the precipitation solvent, only minor phytic acid was found in isolated beta-glucan, because phytic acid did not precipitate by this solvent. In the in vitro starch hydrolysis test, the isolated oat beta-glucan (OBG) containing 3.9% co-migrated phytic acid showed better retardation effect than OBG containing 0.6% phytic acid. Therefore, we concluded that the co-migration of phytic acid was dependent on the chosen isolation procedure and conditions, and both intrinsic phytic acid and viscosity contributed to the retardation of starch hydrolysis.
  • Falke, J.; Parkkinen, J.; Vaahtera, L.; Hulsbergen-van de Kaa, C. A.; Oosterwijk, E.; Witjes, J. A. (2018)
    Objective. To evaluate the antitumor effect of cyclodextrin-curcumin complex (CDC) on human and rat urothelial carcinoma cells in vitro and to evaluate the effect of intravesical instillations of CDC, BCG, and the combination in vivo in the AY-F344 orthotopic bladder cancer rat model. Curcumin has anticarcinogenic activity on urothelial carcinoma and is therefore under investigation for the treatment of non-muscle invasive bladder cancer. Curcumin and BCG share immunomodulating pathways against urothelial carcinoma. Methods. Curcumin was complexed with cyclodextrin to improve solubility. Four human urothelial carcinoma cell lines and the AY-27 rat cell line were exposed to various concentrations of CDC in vitro. For the in vivo experiment, the AY-27 orthotopic bladder cancer F344 rat model was used. Rats were treated with consecutive intravesical instillations of CDC, BCG, the combination of CDC+BCG, or NaCl as control. Results. CDC showed a dose-dependent antiproliferative effect on all human urothelial carcinoma cell lines tested and the rat AY-27 urothelial carcinoma cell line. Moreover, intravesical treatment with CDC and CDC+BCG results in a lower percentage of tumors (60% and 68%, respectively) compared to BCG (75%) or control (85%). This difference with placebo was not statistically significant (p=0.078 and 0.199, respectively). However, tumors present in the placebo and BCG-treated rats were generally of higher stage. Conclusions. Cyclodextrin-curcumin complex showed an antiproliferative effect on human and rat urothelial carcinoma cell lines in vitro. In the aggressive orthotopic bladder cancer rat model, we observed a promising effect of CDC treatment and CDC in combination with BCG.
  • Peltonen, Leena; Strachan, Clare J. (2020)
    Poor aqueous solubility is currently a prevalent issue in the development of small molecule pharmaceuticals. Several methods are possible for improving the solubility, dissolution rate and bioavailability of Biopharmaceutics Classification System (BCS) class II and class IV drugs. Two solid state approaches, which rely on reductions in order, and can theoretically be applied to all molecules without any specific chemical prerequisites (compared with e.g. ionizable or co-former groups, or sufficient lipophilicity), are the use of the amorphous form and nanocrystals. Research involving these two approaches is relatively extensive and commercial products are now available based on these technologies. Nevertheless, their formulation remains more challenging than with conventional dosage forms. This article describes these two technologies from both theoretical and practical perspectives by briefly discussing the physicochemical backgrounds behind these approaches, as well as the resulting practical implications, both positive and negative. Case studies demonstrating the benefits and challenges of these two techniques are presented.
  • Ramos, Flávio James Humberto Tommasini Vieira; Reis, Raphael Henrique Morais; Grafova, Iryna; Grafov, Andriy; Monteiro, Sergio Neves (2020)
    Civil construction wastes have been incorporated into polymers for recycling as novel engineering composites. In the present work eco-friendly composites with recycled polypropylene (rPP) matrix incorporated with geopolymer concrete waste particles, wither plain (GCW) or surface-modified with oleic acid (AGC) were investigated. The geopolymer concrete waste particles were mixed with polymer powder to provide an effective dispersion between the different materials. Composites were produced by an initial reactive extrusion processing followed by injection molding. These novel composites with amount of 20, 40 and 50 wt% of GCW particles, both plain as-received and surface-modified, were technically evaluated by tensile tests, statistically analyzed by ANOVA, as well as by water absorption as per ASTM standards. Surface dispersion of nanoparticles was revealed by atomic force microscopy. Microstructural analysis was performed by scanning electron microscopy. The results indicated that these sustainable GCW particles incorporated into rPP matrix exhibit superior processability and water absorption less than 0.01%. The rPP/AGC composites present relatively higher elastic modulus, 629 MPa, as compared to the neat rPP, with 529 MPa. These properties suggest potential sustainable applications in building construction using waste materials.
  • Holding, Ashley J.; Parviainen, Arno; Kilpeläinen, Ilkka; Soto, Ana; King, Alistair W. T.; Rodriguez, Hector (2017)
    Hydrophobic, long-chain tetraalkylphosphonium acetate salts (ionic liquids) were combined with a dipolar aprotic co-solvent, dimethylsulfoxide (DMSO), and the feasibility of these solvent systems for cellulose dissolution and regeneration was studied. A 60 : 40 w/w mixture of the ionic liquid tetraoctylphosphonium acetate ([P-8888][OAc]) and DMSO was found to dissolve up to 8 wt% cellulose, whilst trioctyl(tetradecyl) phosphonium acetate ([P-14888][OAc]) dissolved up to 3 wt% cellulose. Water (an anti-solvent for cellulose) was found to give rise to biphasic liquid-liquid systems when combined with these mixtures, yielding an upper phase rich in ionic liquid and a lower aqueous phase. The liquid-liquid equilibria of the ternary systems were experimentally determined, finding that DMSO strongly partitioned towards the aqueous phase. Thus, a process scheme involving simultaneous regeneration of cellulose and recycling of the solvent system was envisioned, and demonstrated on a large scale using [P-8888] [OAc]. A large portion of the ionic liquid (ca. 60 wt%) was directly recovered via phase separation, with a further 37 wt% being recovered from the swollen cellulose phase and residual materials, bringing recovery to 97%. XRD analysis of the recovered cellulose materials showed a loss of crystallinity and conversion from Cellulose I to Cellulose II. Non-dissolving compositions of ionic liquid and DMSO did not affect cellulose crystallinity after cellulose pulp treatment.
  • Paukkonen, Heli; Ukkonen, Anni; Szilvay, Geza; Yliperttula, Marjo; Laaksonen, Timo (2017)
    The purpose of this study was to construct biopolymer-based oil-in-water emulsion formulations for encapsulation and release of poorly water soluble model compounds naproxen and ibuprofen. Class II hydrophobin protein HFBII from Trichoderma reesei was used as a surfactant to stabilize the oil/water interfaces of the emulsion droplets in the continuous aqueous phase. Nanofibrillated cellulose (NFC) was used as a viscosity modifier to further stabilize the emulsions and encapsulate protein coated oil droplets in NFC fiber network. The potential of both native and oxidized NFC were studied for this purpose. Various emulsion formulations were prepared and the abilities of different formulations to control the drug release rate of naproxen and ibuprofen, used as model compounds, were evaluated. The optimal formulation for sustained drug release consisted of 0.01% of drug, 0.1% HFBII, 0.15% oxidized NFC, 10% soybean oil and 90% water phase. By comparison, the use of native NFC in combination with HFBII resulted in an immediate drug release for both of the compounds. The results indicate that these NFC originated biopolymers are suitable for pharmaceutical emulsion formulations. The native and oxidized NFC grades can be used as emulsion stabilizers in sustained and immediate drug release applications. Furthermore, stabilization of the emulsions was achieved with low concentrations of both HFBII and NFC, which may be an advantage when compared to surfactant concentrations of conventional excipients traditionally used in pharmaceutical emulsion formulations. (C) 2017 Elsevier B.V. All rights reserved.
  • Souza, Paulo C. T.; Alessandri, Riccardo; Barnoud, Jonathan; Thallmair, Sebastian; Faustino, Ignacio; Grunewald, Fabian; Patmanidis, Ilias; Abdizadeh, Haleh; Bruininks, Bart M. H.; Wassenaar, Tsjerk A.; Kroon, Peter C.; Melcr, Josef; Nieto, Vincent; Corradi, Valentina; Khan, Hanif M.; Domanski, Jan; Javanainen, Matti; Martinez-Seara, Hector; Reuter, Nathalie; Best, Robert B.; Vattulainen, Ilpo; Monticelli, Luca; Periole, Xavier; Tieleman, D. Peter; de Vries, Alex H.; Marrink, Siewert J. (2021)
    The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 (, with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.
  • Semjonov, Kristian; Lust, Andres; Kogermann, Karin; Laidmäe, Ivo; Maunu, Sirkka Liisa; Hirvonen, Sami-Pekka; Yliruusi, Jouko; Nurk, Gunnar; Lust, Enn; Heinamäki, Jyrki (2018)
    The present study introduces a modified melt-electrospinning (MES) method for fabricating the melt-electrospun fibers (MSFs) of a poorly water-soluble drug and carrier polymer. The MES of poorly water-soluble model drug indomethacin (IND) and hydrophilic carrier polymer, Soluplus (R) (SOL) were prepared at a 1:3 drug-polymer weight ratio. Water was used as an external plasticizer to regulate a MES processing temperature and to improve fiber formation. The fiber size, surface morphology, physical solid state, drug-polymer (carrier) interactions, thermal and chemical stability and dissolution behavior of MSFs were investigated. Solid state nuclear magnetic resonance spectroscopy (NMR) was used to measure T1(H-1), and the domain size of IND in MSFs (25-100 nm) was calculated from these results. Solid-state and thermal analysis confirmed the presence of amorphous solid dispersions of IND and SOL. IND was found to be chemically stable during an entire MES process. Only small drug content variability of different MSF batches was detected with high performace liquid chromatography (HPLC). Given findings were verified with the liquid NMR spectroscopy. The dissolution of MSFs was significantly faster than that of physical mixtures (PMs) or pure drug. The enhanced dissolution of MSFs was caused by high surface area, amorphous state of the drug and solubilizing properties of the carrier polymer (SOL).
  • Vaalama, Anu; Hartikainen, Helina; Vallius, Henry; Lukkari, Kaarina (2019)
    Phosphorus (P) exchange in clayey mud sediments was investigated with desorption-sorption isotherms at 22 coastal sites in the eutrophied brackish Gulf of Finland, the Baltic Sea. The aim was to gain information on P sorption potential and pattern of oxygenated surface sediments and to elucidate factors explaining them. Modified Freundlich equation was fitted to the isotherm data and used for calculation of the P exchange parameters EPC0 (equilibrium P concentration at zero net sorption), k(E)(PC0), k(15) and k(100) (P buffering capacities at early, middle and high sorption stages, respectively). They were further used to assess the P sorption potential and pattern of the sediments. Sediment properties explaining the P sorption potential at different sorption stages were identified.The greatest sorption potentials were recorded in originally poorly oxic sediments in the inner archipelago with accumulated fine particulate material, high in adsorbents for P, transported from the watersheds. After oxygenation, they were high in amorphous Fe-oxyhydroxides, which explained their efficient P sorption (k(EPC0) > 1.32 I g(-1)). Poorer P sorption (k(EPC0) 0.45-0.84 I g(-1)) was recorded in fine sediments abundant in Al-oxyhydroxides, presumably due to their higher original P occupation degree. The lowest sorption potentials were found in the outer archipelago sediments. Their lowest specific surface areas and highest original P contents referred to scarcity of adsorbents and high occupation degree of the existing ones. These results suggest that the coastal clayey mud sediments investigated possess high P sorption potential, which can be markedly diminished by eutrophication-induced hypoxia but recovered if oxygen conditions improve.
  • Wang, Yinyin; Jafari, Mohieddin; Tang, Yun; Tang, Jing (2019)
    Plant-derived nature products, known as herb formulas, have been commonly used in Traditional Chinese Medicine (TCM) for disease prevention and treatment. The herbs have been traditionally classified into different categories according to the TCM Organ systems known as Meridians. Despite the increasing knowledge on the active components of the herbs, the rationale of Meridian classification remains poorly understood. In this study, we took a machine learning approach to explore the classification of Meridian. We determined the molecule features for 646 herbs and their active components including structure-based fingerprints and ADME properties (absorption, distribution, metabolism and excretion), and found that the Meridian can be predicted by machine learning approaches with a top accuracy of 0.83. We also identified the top compound features that were important for the Meridian prediction. To the best of our knowledge, this is the first time that molecular properties of the herb compounds are associated with the TCM Meridians. Taken together, the machine learning approach may provide novel insights for the understanding of molecular evidence of Meridians in TCM. Author summary In East Asia, plant-derived natural products, known as herb formulas, have been commonly used as Traditional Chinese Medicine (TCM) for disease prevention and treatment. According to the theory of TCM, herbs can be classified as different Meridians according to the balance of Yin and Yang, which are commonly understood as metaphysical concepts. Therefore, the scientific rational of Meridian classification remains poorly understood. The aim of our study was to provide a computational means to understand the classification of Meridians. We showed that the Meridians of herbs can be predicted by the molecular and chemical features of the ingredient compounds, suggesting that the Meridians indeed are associated with the properties of the compounds. Our work provided a novel chemoinformatics approach which may lead to a more systematic strategy to identify the mechanisms of action and active compounds for TCM herbs.
  • Sochor, Benedikt; Dudukcu, Ozgur; Luebtow, Michael M.; Schummer, Bernhard; Jaksch, Sebastian; Luxenhofer, Robert (2020)
    Drug-loaded polymer micelles or nanoparticles are being continuously explored in the fields of drug delivery and nanomedicine. Commonly, a simple core-shell structure is assumed, in which the core incorporates the drug and the corona provides steric shielding, colloidal stability, and prevents protein adsorption. Recently, the interactions of the dissolved drug with the micellar corona have received increasing attention. Here, using small-angle neutron scattering, we provide an in-depth study of the differences in polymer micelle morphology of a small selection of structurally closely related polymer micelles at different loadings with the model compound curcumin. This work supports a previous study using solid-state nuclear magnetic resonance spectroscopy and we confirm that the drug resides predominantly in the core of the micelle at low drug loading. As the drug loading increases, neutron scattering data suggests that an inner shell is formed, which we interpret as the corona also starting to incorporate the drug, whereas the outer shell mainly contains water and the polymer. The presented data clearly shows that a better understanding of the inner morphology and the impact of the hydrophilic block can be important parameters for improved drug loading in polymer micelles as well as provide insights into the structure-property relationship.
  • Khan, Daulat Haleem; Bashir, Sajid; Figueiredo, Patricia; Santos, Helder A.; Khan, Muhammad Imran; Peltonen, Leena (2019)
    The aim of the present study was to develop an optimized niosome formulation for the encapsulation of a poorly water-soluble drug by the ecological probe sonication method. Pluronic L121 and Span 60 were used as surface active agents and the optimization of the composition was made with the aid of Design of Experiment (DoE) concept. Rifampicin was used as a model drug. Concentration levels of charge inducing agent, dicetylphosphate (DCP), and Pluronic L121 were studied as variables. Prepared niosomes with varying concentrations of DCP and Pluronic L121 resulted in small sized niosomes with sizes ranging from 190 nm to 893 nm. During the four weeks stability testing, the particle sizes were reduced slightly. The formulation containing 2 mg of DCP resulted in most stable niosomes with 75.37% entrapment efficiency. All the niosomal formulations showed higher in vitro drug release rates as compared to bulk drug formulation. As a conclusion, rifampicin loaded niosomes prepared with Pluronic L121 and Span 60 resulted in stable, small sized niosomes with improved drug release profile.