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PubMed2007

A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors.

In this study, we present a new model that has been developed for the prediction of θ (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization of polymer and solvent molecules, a number of molecular descriptors (topological, physicochemical,steric and electronic) were examined. The best subset of descriptors was selected using the elimination selection-stepwise regression method. Multiple linear regression (MLR) served as the statistical tool to explore the potential correlation among the molecular descriptors and the experimental data. The prediction accuracy of the MLR model was tested using the leave-one-out cross validation procedure, validation through an external test set and the Y-randomization evaluation technique. The domain of applicability was finally determined to identify the reliable predictions.

Linear Models↗

PubMed1991

Aggregation behavior of lipid IVA in aqueous solutions at physiological pH. 1: Simple buffer solutions.

We have investigated the aggregation behaviour of lipid IVA (a bioactive precursor of lipid A and the lipid anchor of lipopolysaccharide) in aqueous solutions in the physiological pH range using dynamic light scattering, nuclear magnetic resonance, fluorescence, surface pressure, electron microscopy and force field simulation studies. The sonication of lipid IVA in PBS, Tris and Hepes produces vesicles which are stable in the concentration range of 10(-3) - 10(-7) M, possibly even at lower concentrations. The vesicle size is not sensitive to the nature of the buffer, only to the pH and to some extent to the ionic strength. The long time stability of the small unilamellar vesicles as well as the structureless 1H-NMR spectra might be attributed to a rigid surface structure. This structure is also supported by the simulation studies. We have tentatively proposed a coexistence of micelles and/or other aggregates with the bilayered vesicles at higher lipid concentrations in order to explain some of the experimental observations.

Buffers↗

PubMed1994

Thermodynamic properties of peptide solutions. Part 11. Partial molar isentropic pressure coefficients in aqueous solutions of some tripeptides that model protein side-chains.

The partial molar isentropic pressure coefficients at infinite dilution K infinity s,2 (K infinity s,2 = -(delta V infinity 2/delta p)s, where V infinity 2 is the partial molar volume at infinite dilution) have been determined for nine tripeptides in aqueous solution at 25 degrees C. The tripeptides are all of sequence glycyl-X-glycine, where X is an amino acid. These K infinity s,2 results, in conjunction with those of glycylglycylglycine, were used to estimate the amino acid side-chain contributions to K infinity s,2 of peptides. These side-chain contributions are critically compared with previous estimates based on K infinity s,2 data for the amino acids. The variation in the side-chain contributions derived using the peptide K infinity s,2 results has been rationalized in terms of likely peptide-solvent interactions.

Amino Acid Sequence↗

PubMed1995

Thermodynamic nonideality of enzyme solutions supplemented with inert solutes: yeast hexokinase revisited.

Published experimental results on the activating effect of polyethylene glycol on the interaction of yeast hexokinase with glucose (R.P. Rand, N.L. Fuller, P. Butko, G. Francis and P. Nicholls, Biochemistry, 32 (1993) 5925) are reinterpreted in statistical-mechanical terms of excluded volume. Of particular interest is the ability of this standard treatment of thermodynamic nonideality to accommodate the observed non-exponential dependence of the activation upon osmotic pressure of the polyethylene glycol solution--a dependence which is not predicted by analyses based on the concept of osmotic stress that was invoked originally to account for the results.

Enzyme Activation↗

PubMed1995

The development of hemoglobin solutions as red cell substitutes: hemoglobin solutions.

Although the efficacy of hemoglobin-based oxygen carriers was established more than 60 years ago, all prior clinical trials have demonstrated significant toxicity characterized by renal dysfunction, gastrointestinal distress, and systemic vasoconstriction. The mechanisms of these toxicities now appear to be understood. Tetrameric forms of the hemoglobin molecule extravasate from the circulation and interact with endothelial derived relaxing factor, leading to unopposed vasoconstriction. Although numerous efforts are underway to chemically modify the native tetramer, it is likely that all tetrameric forms of the hemoglobin molecule will continue to extravasate. We have focused on developing a polymerized form of hemoglobin that is virtually free of unreacted tetramer. The development and characterization of this polymerized pyridoxylated hemoglobin solution (Poly SFH-P) is described. Clinical trials have been completed successfully in volunteers, and are now underway to assess the safety and efficacy of Poly SFH-P as a clinically useful red cell substitute in the treatment of acute blood loss in the setting of trauma and surgery.

Animals↗

PubMed1999

Phase inversion dynamics of PLGA solutions related to drug delivery. Part II. The role of solution thermodynamics and bath-side mass transfer.

The role of solvent properties and bath-side composition on the phase inversion dynamics and in vitro protein release kinetics of polylactic-co-glycolic acid (PLGA) solutions has been examined using dark ground imaging, in vitro release rate, and SEM techniques. Thermodynamic phase diagrams for three model systems (PLGA in 1-methyl-2-pyrrolidinone (NMP), triacetin, and ethyl benzoate) suggest two general classes of precipitation behavior, depending on the relative solvent strength and water miscibility. Drug release from the NMP-based system is primarily governed by the dynamics of phase inversion and exhibits a distinct burst region followed by a much slower release. Alternatively, depots with low solvent/water affinity (PLGA in triacetin or ethyl benzoate) undergo much slower phase inversion, resulting in a less porous, more fluid, two-phase structure that also releases protein more uniformly. Addition of a small chain triglyceride or organic salt to the aqueous receptor bath also evokes a significant increase in the mass transfer rate of protein from the low solvent/non-solvent affinity depots. An interpretation of these results in terms of a qualitative model for the protein release mechanism is also given.

Absorption↗

PubMed1992

Three-dimensional solution structure of the B domain of staphylococcal protein A: comparisons of the solution and crystal structures.

The three-dimensional solution structure of the recombinant B domain (FB) of staphylococcal protein A, which specifically binds to the Fc portion of immunoglobulin G, was determined by NMR spectroscopy and hybrid distance geometry-dynamical simulated annealing calculations. On the basis of 692 experimental constraints including 587 distance constraints obtained from the nuclear Overhauser effect (NOE), 57 torsion angle (phi, chi 1) constraints, and 48 constraints associated with 24 hydrogen bonds, a total of 10 converged structures of FB were obtained. The atomic root mean square difference among the 10 converged structures is 0.52 +/- 0.10 A for the backbone atoms and 0.98 +/- 0.08 A for all heavy atoms (excluding the N-terminal segment from Thr1 to Glu9 and the C-terminal segment from Gln56 to Ala60, which are partially disordered). FB is composed of a bundle of three alpha-helices, i.e., helix I (Gln10-His19), helix II (Glu25-Asp37), and helix III (Ser42-Ala55). Helix II and helix III are antiparallel to each other, whereas the long axis of helix I is tilted at an angle of about 30 degrees with respect to those of helix II and helix III. Most of the hydrophobic residues of FB are buried in the interior of the bundle of the three helices. It is suggested that the buried hydrophobic residues form a hydrophobic core, contributing to the stability of FB.(ABSTRACT TRUNCATED AT 250 WORDS)

Amides↗

PubMed2003

Effect of nitrogen concentration of the nutrient solution on the volatile constituents of leaves of Salvia fruticosa Mill. in solution culture.

Essential oils from hydroponically cultivated Salvia fruticosa were analyzed by GC-MS techniques. Three different levels of nitrogen (100, 150, and 200 mg/L) were used in the nutrient solution for the cultivation, using the nutrient film technique. A total of 79 compounds were identified, and qualitative and quantitative differences have been observed between the samples collected at full bloom (flowering stage) and at the end of the seed formation stage. 1,8-Cineole, beta-caryophyllene, and viridiflorol were the predominant constituents in most cases. 13-epi-Manool was identified by using GC parameters and mass spectrum fragmentation pattern, whereas labd-7,13-dien-15-ol, a labdane type diterpene, was identified for the first time in the genus Salvia, using GC parameters and an authentic sample. The results obtained from GC-MS analyses were submitted to chemometric analysis.

Gas Chromatography-Mass Spectrometry↗

PubMed1984

Secondary structure of hyaluronate in solution. A 1H-n.m.r. investigation at 300 and 500 MHz in [2H6]dimethyl sulphoxide solution.

The 1H-n.m.r. spectra of solutions in [2H6]dimethyl sulphoxide of the sodium salts of tetra-, hexa- and octa-saccharides prepared from hyaluronate by testicular-hyaluronidase digestion were examined at 300 and 500 MHz. The signals from hydroxy groups at positions 2 and 3 in the glucuronic acid moiety were assigned. Their chemical shifts and associated temperature-dependencies, as well as their coupling constants, depended on whether or not the uronic acid was at the non-reducing end. Deviations from the 'normal' pattern of hydroxy-group proton n.m.r. behaviour were attributable to participation in hydrogen bonds, either to the acetamido carbonyl oxygen atom or the pyranose ring oxygen atom of neighbouring N-acetylhexosamine moieties. A secondary structure, containing four different hydrogen bonds per trisaccharide unit of glucuronsyl-hexosaminyl-glucuronic acid, was demonstrated. This is the first complete and detailed secondary structure to be established for hyaluronate in any solvent. Hyaluronate is compared with chondroitin sulphate, dermatan sulphate, heparan sulphate and keratan sulphate in their potential to form secondary structures with features in common. The significance of the details of the structure to its overall stability, and the probability of their persistence into aqueous environments, are discussed. The presence of all or most of the secondary structure in glycosaminoglycuronans is correlated with a space-filling function in the tissue, and with a high carbohydrate content in the parent proteoglycan in the case of the chondroitin sulphates.

Carbohydrate Conformation↗

PubMed1992

Storage of platelets in additive solutions: a new method for storage using sodium chloride solution.

The in vitro effect of 6-day storage of platelets prepared from 6 pooled buffy coat (BC) units and stored in a platelet storage medium containing approximately 40 percent CPD-plasma and 60 percent platelet additive solution (PAS) was evaluated. PAS is composed of sodium and potassium chloride, citrate, phosphate, and mannitol. The total count of platelets per pooled unit included in the in vitro studies (n = 25) was 376 +/- 59 x 10(9) (mean +/- SD). The present study included three steps. 1. Evaluation of platelet storage in one (n = 7) and two (n = 6) 1000-mL polyolefin containers using PAS. During storage in one container, significantly lower values were found for pH, pO2, glucose, ATP, and the ratio of ATP to AMP+ADP+ATP. The values for mean platelet volume, pCO2, lactate, and extracellular adenylate kinase activity were significantly higher. These results indicate that storage in only one polyolefin container is not appropriate for maintaining satisfactory platelet quality. During storage in two polyolefin containers, a remarkably decreased lactate production (0.07 +/- 0.02 mmol/day/10(11) platelets) was noted. 2. PAS was substituted for saline during 6-day storage in two 1000-mL polyolefin containers (n = 12). The composition of the platelet preparations was the same in all other respects. Similar in vitro results were noted with PAS and saline, which indicated that PAS has no specific effect on the storage of platelets different from that of saline.(ABSTRACT TRUNCATED AT 250 WORDS)

Adenosine Triphosphate↗

PubMed1994

The hydration of Ras p21 in solution during GTP hydrolysis based on solution X-ray scattering profile.

The small-angle X-ray scattering technique was used to characterize the structure in solution of wild type ras p21 as well as the oncogenic proteins mutated at residue 12, 59, or 61. In the presence of GDP, the radius of gyration, Rg, determined for wild type ras p21 was 16.89 +/- 0.01 A, while the wild type ras p21 bound to the GTP analogue GDPNHP (5'-guanyl imido diphosphate beta-gamma-imidoguanosine 5'-triphosphate) showed an Rg value of 17.46 +/- 0.01 A, which is 3.3% larger. The result shows that ras p21 expands upon GTP binding. The Rgs of mutated proteins were 17.04 +/- 0.01, 16.98 +/- 0.01, and 17.03 +/- 0.01 A for the Gly-12 to Val, Ala-59 to Thr, and Gln-61 to Leu mutants, respectively. The scattering profiles were analyzed by simulation of hydrated ras p21, based on the crystal atomic coordinates, and it was concluded that the ras p21 molecule incorporates 20% more bulk water upon GTP binding. The increase of bulk water is especially conspicuous around the interface between switch I (residues 32-40) and switch II (residues 60-66) regions. This suggests that hydration plays an important role in the interaction with GAP.

Computer Simulation↗

PubMed1995

Solution structure of the B-chain of insulin as determined by 1H NMR spectroscopy. Comparison with the crystal structure of the insulin hexamer and with the solution structure of the insulin monomer.

The solution structure of the isolated B-chain of bovine insulin has been determined by 1H NMR spectroscopy combined with simulated annealing calculations. Complete sequence-specific assignments for the proton resonances are reported together with a set of 309 NOEs used in the structure calculations. Chemical-shift variations from random coil values provide support for the existence of helical regions in the polypeptide chain, as do a characteristic series of d alpha beta(i, i + 3) NOEs from residues B8 to B17. While there is some evidence for a limited degree of conformational averaging over the helical region, in general the helix is relatively well defined and corresponds closely to the helical region seen in the X-ray crystal structure of the insulin hexamer. Other similarities with the crystal structure include turn-like conformations at the carboxy terminal end of the helix and extended strands at both the amino and carboxy termini of the peptide. These similarities between the crystal structure and the isolated B-chain suggest that this peptide has intrinsic folding properties, which allow it to adopt its characteristic structure in intact insulin without the need for extensive cooperative interactions with the A-chain. Despite these general similarities, an important difference between the isolated B-chain and the intact protein occurs in the carboxy terminal region. This region appears significantly more mobile in the isolated B-chain. As a conformational change involving the carboxy terminus has been implicated in receptor binding, the current study of the isolated B-chain provides valuable information on the extent of this region's intrinsic mobility.

Amino Acid Sequence↗

PubMedDate not supplied

Topical 0.1% indomethacin solution versus topical 0.1% dexamethasone solution in the prevention of inflammation after cataract surgery. The Study Group.

PURPOSE: To compare the efficacy and safety of topical 0.1% indomethacin with 0.1% dexamethasone after cataract surgery. METHODS: 145 patients (indo = 71, dexa = 74) were enrolled in a randomised, double-masked study and received one drop 4 times a day of indomethacin or dexamethasone for 1 month. RESULTS: Proteinic flare and cellular Tyndall decreased with time in both groups, with a difference in favour of indomethacin for cellular Tyndall on day 30 (p = 0.046). Conjunctival hyperaemia was less pronounced in the dexamethasone group on day 30 (p = 0.03). Tolerance of both drugs was good. CONCLUSION: 0.1% Indomethacin solution appears to be as safe and efficient as 0.1% dexamethasone eyedrops in the management of post-operative inflammation and could be a good alternative to the use of steroids.

Administration, Topical↗

PubMed2000

Difference spatial distribution function analysis of aqueous solutions. IV. Hydration structure changes of ethylene glycol solutions throughout conformational change process from gGg' to tGg' conformers.

Monte Carlo (MC) simulations were carried out for an infinitely dilute aqueous solution of two stable conformers (gGg' and tGg') and of three conformations between gGg' and tGg' conformers of ethylene glycol (EG) at 298K. Based on the spatial distribution function (SDF) goo(x,y,z), obtained from the MC simulation in the above conformations in liquid water, the high distribution of hydration water molecules could be divided into hydrogen acceptor (HA), hydrogen donor (HD), MIX (overlapped distribution of HA and HD), and hydrophobic hydration (HH) regions. The spatial orientations of hydrogen-bonded water molecules were found to be of a linear type with a triple-layer structure in the HA region and HA part (in the MIX region), and double-layer structures in the HD region and HD part (in the MIX region). In addition, it was apparent that the spatial orientations of these water molecules were of the linear type throughout the conformational change process from gGg' to tGg' conformers in liquid water. From the difference SDF (DSDF), deltagoo(x,y, z), between the SDFs of two conformations, we concluded that the distribution of hydration water molecules in the HA and HD parts of the MIX region are governed by the competition of internal hydrogen bonds between the hydrogen atom and two lone-pair electrons on the oxygen atom of an EG molecule.

Algorithms↗

PubMed2003

Blocked urinary catheters: solutions are not the only solution.

The use of catheter maintenance solutions to manage clients whose catheters block has long been a subject for debate. An understanding of the causes of blockage, and awareness of appropriate management may reduce frequency of blockage and reduce unnecessary interruptions to a closed urinary drainage system.

Catheters, Indwelling↗

PubMed1992

Improved solutions for peritoneal dialysis: physiological calcium solutions, osmotic agents and buffers.

Theoretical and clinical studies suggest that reduction of PD fluid calcium to 1.25 mmol/liter allows administration of larger doses of calcium carbonate, improves phosphate control and obviates the need for aluminum gels in most CAPD patients, without increasing hypercalcemia or hyperparathyroidism. Hypermagnesemia can also be avoided by reducing PD fluid magnesium concentration to 0.25 mmol/liter. Although glucose is a safe, effective an cheap osmotic agent, it provides a short duration of ultrafiltration, and contributes to significant metabolic abnormalities. Amino acids and glucose polymer are potential alternatives to glucose, and early clinical studies are encouraging. The unphysiological concentration of lactate in PD fluids has been shown to have pathological consequences, and undoubtedly bicarbonate would be a preferable buffer. Manufacturing techniques are being developed to produce such a fluid. A fluid containing bicarbonate and the peptide glycylglycine (30:10 mmol/liter) gives a stable buffer with a pH of 7.35, but has only undergone animal studies so far. Glucose solutions have deleterious effects on the peritoneal membrane, particularly during episodes of severe peritonitis, and the high osmolality is toxic to peritoneal host defense cells. Prompt treatment of peritonitis, early removal of the catheter where necessary, and minimization of glucose exposure, may do much to lengthen the dialysis life of the peritoneum.

Amino Acids↗

PubMed1986

[Therapeutic effectiveness of clindamycin phosphate (1% solution) compared with tetracycline (solution) administered topically in the treatment of acne vulgaris].

This study consists on an eight week completely randomized investigator blind trial designed to compare the relative efficacy and tolerance of clindamycin phosphate topical solution and tetracycline in the treatment of patients with mild to moderate acne vulgaris. Patients were seen at baseline, weeks 2, 4, 6 and 8. Of the forty-five case report forms received in house, thirty-four are considered to be evaluable. Seven patients failed the entry criteria, two patients were lost to follow-up and two patients left due to lack of tolerance to the medication. All patients receiving medication were examined for both local and global tolerance indices. Within group analyses show significant improvement for both medication groups with respect to the continuous efficacy parameters: inflammatory lesions, pustules, papules and comedo counts. After adjusting for initial baseline differences, no differences between the two groups arose for these variables. The investigating physician on the average judged clindamycin phosphate to be significantly more efficacious than tetracycline trends for the patients evaluation supported these results. Throughout the study, the incidence of peeling, erythema and itching was low and similar for both groups. Two tetracycline patients did however terminate participation in the study due to itching. Significantly more patients receiving tetracycline complained of a burning sensation. No diarrhea or other side effects were recorded.

Acne Vulgaris↗

PubMed1979

[Comparative studies on the stability of aqueous drug solutions in the isothermal and the non-isothermal short-time test as well as in the long-time test. Part 2: The stability of aqueous tetracaine solutions in the non-isothermal short-time test (author's transl)].

A study of the hydrolytic degradation of tetracaine solutions at various pH values demonstrates that the results from non-isothermal stability testing with logarithmic rise in temperature are in good agreement with the activation energies determined, under analogous conditions, by means of the isothermal short-time test and long-time test. The range of the maximum of stability is more clearly evinced by the non-isothermal short-time test than by the isothermal stability test. The comparison of the two methods reveals that the deviation of the reaction rate constants is greater in the non-isothermal test, which is due to the calculation required for the logarithmic rise in temperature. The results obtained with tetracaine evidence that the non-isothermal stability test is an appropriate method for the rapid determination of stability parameters (e.g. stability maximum, hydrolysis velocities) in the frame-work of testing potential drugs for stability and in the optimization of prescriptions.

Chemistry, Pharmaceutical↗