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PubMed2004

Preferential solvation of Brooker's merocyanine in binary solvent mixtures composed of formamides and hydroxylic solvents.

The ET polarity values of 4-[(1-methyl-4(1H)-pyridinylidene)-ethylidene]-2,5-cyclohexadien-1-one (Brooker's merocyanine) were collected in mixed-solvent systems comprising a formamide [N,N-dimethylformamide (DMF), N-methylformamide (NMF) or formamide (FA)] and a hydroxylic (water, methanol, ethanol, propan-2-ol or butan-1-ol) solvent. Binary mixtures involving DMF and the other formamides (NMF and FA) as well as NMF and FA were also studied. These data were employed in the investigation of the preferential solvation (PS) of the probe. Each solvent system was analyzed in terms of both solute-solvent and solvent-solvent interactions. These latter interactions were responsible for the synergism observed in many binary mixtures. This synergistic behaviour was observed for DMF-propan-2-ol, DMF-butan-1-ol, FA-methanol, FA-ethanol and for the mixtures of the alcohols with NMF. All data were successfully fitted to a model based on solvent-exchange equilibria, which allowed the separation of the different contributions of the solvent species in the solvation shell of the dye. The results suggest that both hydrogen bonding and solvophobic interactions contribute to the formation of the solvent complexes responsible for the observed synergistic effects in the PS of the dye.

1-Butanol↗
PubMed2006

How well does Poisson-Boltzmann implicit solvent agree with explicit solvent? A quantitative analysis.

We have quantitatively studied the performance of a finite-difference Poisson-Boltzmann implicit solvent with respect to the TIP3P explicit solvent in a range of systems of biochemical interest. An overall agreement was found between the tested implicit and explicit solvents for hydrogen-bonding/salt-bridging dimers and peptide monomers and dimers of different conformations and different lengths. These comparative analyses also indicate a good transferability of empirically optimized parameters for the implicit solvent from small training molecules to large testing peptides. However, deviations between the two tested solvents are also apparent. Specifically, a consistent deviation was observed when hydrogen-bonding or salt-bridging dimers are within 4-6 A. The deviation reaches a maximum at about 5.5 A, the so-called water-bridging distance. The tested implicit solvent, even with optimized parameters, cannot capture the subtle fluctuation in the distance-dependent reaction field energy profiles, although smoothed profiles can still be obtained and are in overall agreement with those in the explicit solvent. Interestingly, the same mechanism underlining the above discrepancy is also responsible for the larger deviations of certain peptide conformations, such as parallel beta-strand dimers. It is likely that the observed discrepancy may cause improper conformational distributions in simulations with the implicit solvent when hydrogen-bonding or salt-bridging interactions are crucial, such as secondary structure populations in proteins. Validation of the implicit solvent with optimized parameters in dynamics simulations will be the next step to study the influences of the observed discrepancy at biological conditions.

Alanine↗
PubMed1999

Effect of organic solvents on the yield of solvent-tolerant Pseudomonas putida S12.

Solvent-tolerant microorganisms are useful in biotransformations with whole cells in two-phase solvent-water systems. The results presented here describe the effects that organic solvents have on the growth of these organisms. The maximal growth rate of Pseudomonas putida S12, 0.8 h-1, was not affected by toluene in batch cultures, but in chemostat cultures the solvent decreased the maximal growth rate by nearly 50%. Toluene, ethylbenzene, propylbenzene, xylene, hexane, and cyclohexane reduced the biomass yield, and this effect depended on the concentration of the solvent in the bacterial membrane and not on its chemical structure. The dose response to solvents in terms of yield was linear up to an approximately 200 mM concentration of solvent in the bacterial membrane, both in the wild type and in a mutant lacking an active efflux system for toluene. Above this critical concentration the yield of the wild type remained constant at 0.2 g of protein/g of glucose with increasing concentrations of toluene. The reduction of the yield in the presence of solvents is due to a maintenance higher by a factor of three or four as well as to a decrease of the maximum growth yield by 33%. Therefore, energy-consuming adaptation processes as well as the uncoupling effect of the solvents reduce the yield of the tolerant cells.

Alkanes↗
PubMedDate not supplied

Studies on the properties of ethylcellulose microcapsules prepared by emulsion non-solvent addition method in the presence of non-solvent in polymer solution.

Ethylcellulose microcapsules containing theophylline were prepared by the O/W emulsion non-solvent addition method. Toluene-cyclohexane was chosen as a solvent-non-solvent pair. The effect of the non-solvent added to the polymer solution on the properties of microcapsules was investigated. The results indicated that the size distribution and drug content of microcapsules were slightly affected by the amount of non-solvent in polymer solution. However, the internal conformation of microcapsules was directly related to the amount of non-solvent added to the polymer solution. The greater the non-solvent to solvent ratio in polymer solution the larger the percentage of microcapsules having a hollow conformation. Dissolution studies showed that the release rate of theophylline from microcapsules increased with increasing amount of non-solvent added to the polymer solution, but the release pattern of microcapsules was not obviously changed.

Capsules↗
PubMed1981

The interaction of hepatic cytochrome P-450 with organic solvents. The effect of organic solvents on apparent spectral binding constants for hydrocarbon substrates.

Studies have been undertaken to explain the observed variation of the apparent association constant for water-insoluble substrates, which were diluted in common organic solvents, as a direct function of the solvent/solute ratio. By the use of suitable equations, the solvents methanol, ethanol, propanol, and acetone are shown to interact with hydrocarbon substrates in a competitive manner in PB-treated male rats, with the solvent producing a type I spectral component. Such solvents are shown to elicit, in addition to the type I component, a modified type II component. In untreated rats, ethanol does not produce a type I component, and also does not affect the apparent association constant for the hydrocarbon substrates when used as a solvent for those substrates. All perturbations of the enzyme which cause a change in the apparent association constant of the substrate also cause a quantitatively similar change in the apparent association of the solvent for the enzyme. A sex difference, with respect to competitive solvent binding, is also observed. Cytochrome P-450 from untreated male rats is apparently unable to bind small polar solvent substrates at the hydrocarbon binding site, whereas untreated female rats possess such an ability. In PB-treated rats, solvent binding is found to be sex-dependent. With respect to PB induction in female rats, the binding affinity for ethanol in the PB-treated animals is significantly larger than that observed in untreated females.

Animals↗
PubMed1988

Expression of Solvent-Forming Enzymes and Onset of Solvent Production in Batch Cultures of Clostridium beijerinckii ("Clostridium butylicum").

Clostridium beijerinckii ("Clostridium butylicum") NRRL B592 and NRRL B593 were grown in batch cultures without pH control. The use of more sensitive and accurate procedures for the determination of solvents in cultures led to the recognition of the onset of solvent production about 2 h earlier than the previously assigned point and at a higher culture pH for both strains. Reliable assays for solvent-forming enzyme activities in cell extracts have also been developed. The results showed that activities of solvent-forming enzymes in strain NRRL B592 started to increase about 1 h before the measured onset of solvent production and that the increase in activities of solvent-forming enzymes was not simultaneous. The degree of increase of these enzyme activities for both strains ranged from 2- to 165-fold, with acetoacetate decarboxylase and butanol-isopropanol dehydrogenase showing the largest activity increases. However, the pattern of increase of enzyme activities differed significantly in the two strains of C. beijerinckii. When an increase in solvent-forming enzyme activities was first detected in strain NRRL B592, the culture pH was at 5.7 and the concentrations of total acetic and butyric acids were 5.2 and 3.6 mM, respectively. For strain NRRL B593, the corresponding pH was 5.5. Thus, the culture conditions immediately preceding the expression of solvent-forming enzyme activities differed significantly from those that have been correlated with the production of solvents at later stages of growth.

Journal Article↗
PubMed1980

Changes in psychological performances of solvent-poisoned and solvent-exposed workers.

The changes in psychological performances associated with long-term exposure to organic solvents and solvent mixtures were studied in a group of 56 male workers diagnosed as having an occupational disease caused by solvents. Their mean duration of exposure was 9.1 +/- SD 8.3 years, and they were exposed mainly to halogenated and aromatic hydrocarbons and to mixtures of paint solvents. The psychological performances of these solvent-exposed patients were compared with those of 98 styrene-exposed workers and a nonexposed group of 43 construction workers. The applied psychological test variables were factor analyzed, before other statistical analysis, in order to clarify what they measured in the present study. The solvent-exposed group was characterized by a decline in visuomotor performance and decreased freedom from distractibility. The poor visuomotor performances were also related to the long duration of solvent exposure in this group of patients. The index applied for the exposure level revealed no significant relationships to psychological performances among the solvent-exposed patients. The psychological performances of the styrene-exposed group differed only very slightly from those of the nonexposed workers.

Adult↗
PubMed1992

Solvent effects on chemical processes. I: Solubility of aromatic and heterocyclic compounds in binary aqueous-organic solvents.

The standard free energy change (delta G0) for equilibrium dissolution in binary solvent mixtures is written as a sum of effects arising from solvent-solvent interactions (the general medium effect), solvent-solute interactions (the solvation effect), and solute-solute interactions (the intersolute effect). The general medium effect is given by gA gamma, where g is a curvature correction factor to the surface tension (gamma) and A is the molecular cavity surface area. A new feature is the definition of gamma to be that value appropriate to the equilibrium mean solvation shell composition. The solvation effect is modeled by stoichiometric stepwise competitive equilibria between the two solvent components for the solute. The intersolute effect includes the crystal energy and solution phase interactions. In this work, water was solvent component 1, and various miscible organic cosolvents served as solvent component 2. Relating all data to the fully aqueous solution gives an explicit expression for delta M delta G0, the solvent effect on the free energy change, as a function of the mole fractions x1 and x2. This function is a binding isotherm. Nonlinear regression leads (for a two-step solvation scheme) to estimates of the solvation exchange constants K1 and K2 and the parameter gA. This relationship was applied to 44 systems comprising combinations of 31 solutes and eight organic cosolvents. Curve fits were good to excellent, and most of the parameter estimates had physically reasonable magnitudes.

Chemical Phenomena↗
PubMed1988

Solvent effect in protein crystals. A neutron diffraction analysis of solvent and ion density.

In protein crystallography, it has been customary to omit the low-order data in refinement procedures. These data contain, however, important information about the gross features of the unit cell content and particularly the scattering density of the solvent, i.e. solvent structure. In order to use the low-order Bragg reflections, a solvent evaluation procedure has been developed that permits the description of the low-order structure factors (F) as a combination of solvent and protein terms. This permits the use of all observed F values in a least-squares refinement, results in better refinement (lower R factor) and permits easier placement of water and ion locations. Coupled with the measurement of the crystal density by a density-gradient technique, the evaluation of the solvent scattering makes it possible to determine the amount of salt present in the solvent space. For myoglobin crystals grown from solutions containing close to 40% (w/w) ammonium sulfate only 13% (w/w) of salt is present in the solvent space. This is equivalent to seven (ionized) ammonium sulfate molecules, which is larger than the two to three sulfate ions observed in the crystal solvent space by X-ray diffraction.

Amino Acids↗
PubMed1989

Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozyme.

The stochastic boundary molecular dynamics methodology is applied to the active site of the enzyme lysozyme. A comparison is made of in vacuo dynamics results from the stochastic boundary method and a full conventional molecular dynamics simulation of lysozyme. Excellent agreement between the two approaches is obtained. The influence of solvent on the residues in the active site region is explored and it is shown that both the structure and dynamics are affected. Of particular importance for the structure of the protein is the solvation of polar residues and the stabilization of like-charged ion pairs. The magnitude of the fluctuations is only slightly altered by the solvent; the overall increase in the root-mean-square fluctuations, relative to the vacuum run, is 11%. The solvent effect on dynamical properties is found not to be simply related to the solvent viscosity. Both the solvent exposure and dynamic aspects of protein-solvent interactions, including the relative time scales of the motions, are shown to play a role. The effects of the protein on solvent dynamics and structure are also observed to be significant. The solvent molecules around atoms in charged, polar and apolar side-chains show markedly different diffusion coefficients as well as exhibiting different solvation structures. One key example is the water around apolar groups, which is much less mobile than bulk water, or water solvating polar groups.

Animals↗
PubMed2004

Influence of solvent composition on the solid phase at equilibrium with saturated solutions of quinolones in different solvent mixtures.

The dissolution profiles and solubilities of three quinolonic drugs (oxolinic, pipemidic, and nalidixic acids) in different solvent mixtures were studied. The behavior of the solid phase, during solubility experiments was in-depth investigated with the aim of detecting possible crystalline modifications, such as polymorphic transitions or solvate formations, that might modify drug stability and/or solubility properties. In order to test the influence of both the nature and polarity of the co-solvents, aqueous and non-aqueous binary mixtures have been prepared by using Lewis base (dioxane and ethyl acetate) and amphiprotic co-solvents (ethanol and water). Differential scanning calorimetry (DSC), hot stage microscopy, IR spectroscopy and X-ray powder diffraction were used in combination with solubility and dissolution studies to characterize and investigate the solid state properties of the original powders and the corresponding ones at equilibrium with the different pure solvents and solvent mixtures examined. The solid phases of nalidixic and oxolinic acids did not show any change after equilibration with the various pure solvents or binary solvent mixtures, regardless the chemical nature of the examined solvents. On the contrary, in the case of pipemidic acid, the different analytical techniques used to characterize the drug solid state enabled identification of a solvated form at equilibrium with pure dioxane and a trihydrated form in aqueous mixtures of water with both ethanol (amphiprotic) or dioxane (Lewis base) in a concentration range from 10 to 100% water.

Pharmaceutical Solutions↗
PubMed2005

Symptomatological structure of volatile solvent-induced psychosis: is "solvent psychosis" a discernible syndrome?

Solvent-induced psychosis has been clinically identified among patients suffering from dependence on volatile solvents and those in psychotic state due to chronic solvent use. To clarify the symptomatological difference between solvent-induced psychosis and schizophrenia, the principal component analysis with VARIMAX rotation was applied to the point and duration estimates of symptoms observed among the solvent group and among the schizophrenic group. There were no significant group differences in age and family history of any psychosis. The study findings are as follows: (1) It is difficult to distinguish two groups based on the prevalence rates of symptoms alone. (2) However, the principal component VARIMAX rotation analysis of the prevalence and duration observing among the solvent group revealed seven factors consisting of "amotivation", "intoxication", "emotional instability", "delusion", "hallucination", "disinhibition" and "memory". The seven factors explained 75.4% of the variance of the symptoms in this group. (3) The same analysis applied to the data from the schizophrenic group showed six factors consisting of "thought progression", "emotional instability", "amotivation (or negative symptoms)", "delusion", "hallucination" and "anxiety". These factors explained 62.9% of the variance in the data of the schizophrenic group. These results support clinical observations the "amotivational syndrome" may be a characteristic feature of patients suffering from solvent-induced psychosis. The results also suggest "solvent psychosis" is a discernible syndrome, and is distinctive from psychotic symptoms of typical schizophrenia.

Adult↗
PubMed2000

Prediction of penicillin V acylase stability in water-organic co-solvent monophasic systems as a function of solvent composition.

Hydrolytic activity of penicillin V acylase (EC 3.5.1.11) can be improved by using organic cosolvents in monophasic systems. However, the addition of these solvents may result in loss of stability of the enzyme. The thermal stability of penicillin V acylase from Streptomyces lavendulae in water-organic cosolvent monophasic systems depends on the nature of the organic solvent and its concentration in the media. The threshold solvent concentration (at which half enzymatic activity is displayed) is related to the denaturing capacity of the solvent. We found out linear correlations between the free energy of denaturation at 40 degrees C and the concentration of the solvent in the media. On one hand, those solvents with logP values lower than -1.8 have a protective effect that is enhanced when its concentration is increased in the medium. On the other hand, those solvents with logP values higher than -1.8 have a denaturing effect: the higher this value and concentration, the more deleterious. Deactivation constants of PVA at 40 degrees C can be predicted in any monophasic system containing a water-miscible solvent.

Journal Article↗
PubMed2002

Density functional theory of solvation in a polar solvent: extracting the functional from homogeneous solvent simulations.

In the density functional theory formulation of molecular solvents, the solvation free energy of a solute can be obtained directly by minimization of a functional, instead of the thermodynamic integration scheme necessary when using atomistic simulations. In the homogeneous reference fluid approximation, the expression of the free-energy functional relies on the direct correlation function of the pure solvent. To obtain that function as exactly as possible for a given atomistic solvent model, we propose the following approach: first to perform molecular simulations of the homogeneous solvent and compute the position and angle-dependent two-body distribution functions, and then to invert the Ornstein-Zernike relation using a finite rotational invariant basis set to get the corresponding direct correlation function. This rather natural scheme is proved, for the first time to our knowledge, to be valuable for a dipolar solvent involving long range interactions. The resulting solvent free-energy functional can then be minimized on a three-dimensional grid around a solute to get the solvent particle and polarization density profiles and solvation free energies. The viability of this approach is proven in a comparison with "exact" molecular dynamics calculations for the simple test case of spherical ions in a dipolar solvent.

Journal Article↗
PubMed1995

Organic solvent-tolerant bacterium which secretes an organic solvent-stable proteolytic enzyme.

A bacterial strain which can be grown in a medium containing organic solvents and can secrete a proteolytic enzyme was isolated and identified as Pseudomonas aeruginosa. The strain was derived by the following two-step procedures: high proteolytic enzyme producers were first isolated by the usual method, and then the organic solvent-tolerant microorganism was selected from these high-rate proteolytic enzyme producers. The proteolytic activity of the supernatant of the culture was stable in the presence of various organic solvents. The stability of the enzyme in the presence of organic solvents, of which the values of the logarithm of the partition coefficient (log P) were equal to or more than 3.2, was almost the same as that in the absence of organic solvents. It is expected that both the solvent-tolerant microorganism and the solvent-stable enzyme produced by this strain can be used as catalysts for reactions in the presence of organic solvents.

Journal Article↗
PubMed2002

Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: on the correlation between crystal water sites, solvent density, and solvent dipole.

The hydration structure of human lysozyme was studied with cryogenic X-ray diffraction experiment and molecular dynamics simulations. The crystal structure analysis at a resolution of 1.4 A provided 405 crystal water molecules around the enzyme. In the simulations at 300 K, the crystal structure was immersed in explicit water molecules. We examined correlations between crystal water sites and two physical quantities calculated from the 1-ns simulation trajectories: the solvent density reflecting the time-averaged distribution of water molecules, and the solvent dipole measuring the orientational ordering of water molecules around the enzyme. The local high solvent density sites were consistent with the crystal water sites, and better correlation was observed around surface residues with smaller conformational fluctuations during the simulations. Solvent dipoles around those sites exhibited coherent and persistent ordering, indicating that the hydration water molecules at the crystal water sites were highly oriented through the interactions with hydrophilic residues. Those water molecules restrained the orientational motions of adjoining water molecules and induced a solvent dipole field, which was persistent during the simulations around the enzyme. The coherent ordering was particularly prominent in and around the active site cleft of the enzyme. Because the ordering was significant up to the third to fourth solvent layer region from the enzyme surface, the coherently ordered solvent dipoles likely contributed to the molecular recognition of the enzyme in a long-distance range. The present work may provide a new approach combining computational and the experimental studies to understand protein hydration.

Chemical Phenomena↗
PubMed1992

Analysis of solvent structure in proteins using neutron D2O-H2O solvent maps: pattern of primary and secondary hydration of trypsin.

A method of determining the water structure in protein crystals is described using neutron solvent difference maps. These maps are obtained by comparing the changes in diffracted intensities between two data sets, one in which H2O is the major solvent constituent, and a second in which D2O is the solvent medium. To a good first approximation, the protein atom contributions to the scattering intensities in both data sets are equal and cancel, but since H2O and D2O have very different neutron-scattering properties, their differences are accentuated to reveal an accurate representation of the solvent structure. The method also employs a series of density modification steps that impose known physical constraints on the density distribution function in the unit cell by making real space modifications directly to the density maps. Important attributes of the method are that (1) it is less subjective in the assignment of water positions than X-ray analysis; (2) there is threefold improvement in the signal-to-noise ratio for the solvent density; and (3) the iterative density modification produces a low-biased representation of the solvent density. Tests showed that water molecules with as low as 10% occupancy could be confidently assigned. About 300 water sites were assigned for trypsin from the refined solvent density; 140 of these sites were defined in the maps as discrete peaks, while the remaining were found within less-ordered channels of density. There is a very good correspondence between the sites in the primary hydration layer and waters found in the X-ray structure. Most water sites are clustered into H-bonding networks, many of which are found along intermolecular contact zones. The bound water is equally distributed between contacting apolar and polar atoms at the protein interface. A common occurrence at hydrophobic surfaces is that apolar atoms are circumvented by one or more waters that are part of a larger water network. When the effects on surface accessibility by neighboring molecules in the crystal lattice are taken into consideration, only about 29% of the surface does not interface ordered water. About 25% of the ordered water is found in the second hydration sphere. In many instances these waters bridge larger clusters of primary layer waters. It is apparent that, in certain regions of the crystal, the organization of ordered water reflects the characteristics of the crystal environment more than those of trypsin's surface alone.

Deuterium↗