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Biomedical subjects

S Calero

Publications and source records attributed to S Calero.

17 recordsLinked to original sources
PubMed2006

Influence of cation Na/Ca ratio on adsorption in LTA 5A: a systematic molecular simulation study of alkane chain length.

Recent adsorption isotherms of n-alkanes on Ca,Na-LTA-type zeolite afford development of a force field describing the interactions between calcium and n-alkanes in configurational-bias Monte Carlo simulations. The force field of Calero et al. (J. Am. Chem. Soc. 2004, 126, 11377-11386) is able to accurately describe the adsorption properties of linear alkanes in the sodium form of FAU-type zeolites. Here, we extend upon this type of force field by including calcium-type ions. The force field was fitted to reproduce the calcium and sodium cations positions on LTA 5A and the experimental adsorption properties of n-alkanes over all range of temperatures and pressures. This opens up a vast amount of experimental data on LTA 5A, both on adsorption and diffusion. Furthermore, evaluation of half a century of reported n-alkane adsorption data on LTA-type zeolites indicates that there are many inconsistencies between the various data sets, possibly as a result of (i) undisclosed calcium and sodium contents, (ii) less than perfect drying of the hygroscopic zeolite, and (iii) coadsorption of contaminants such as vacuum grease. Having obtained our force field, and confirmed its reliability on predictions outside the calibration set, we apply the force field on two "open" problems: (a) the heats of adsorption and Henry coefficient as a function of chain length and (b) the effect of cations in LTA-type zeolites. The molecular simulations shed new light on previous experimental findings, and we provide rationalizations on the molecular level that can be generalized to the class of cage/window-type nanoporous materials.

Journal Article↗
PubMed2006

A coarse-graining approach for the proton complex in protonated aluminosilicates.

We have developed a computational framework for the adsorption of linear alkanes in protonated aluminosilicates. These zeolites contain trace amounts of water that form hydrated proton complexes. The presence of hydrated protons makes the simulations at the fully atomistic level difficult. Instead of constructing an elaborate and complex model, we show that an approach based on a coarse-graining of the proton-complex accurately describes the available experimental isotherms, Henry coefficients, heats of adsorption, and oxygen-proton distances. Our approach is supported by MP2 quantum mechanical simulations. The model gives remarkably good agreement with experimental data beyond the initial calibration set.

Letter↗
PubMed2006

[Review of the interference between the most commonly prescribed drugs and clinical analyses at the Primary Health Care Centre of L'Hospitalet de Llobregat].

OBJECTIVE: To analyse the concordance of published information on probable drug interactions and the results of clinical analyses. DESIGN: Bibliographical review of the 50 most commonly prescribed drug products at the Primary Health Centre of L'Hospitalet de Llobregat, Barcelona, Spain, in 2002 and 2003. DATA SOURCE: Six bibliographical sources consisting of drug product catalogues and reference books. MEASUREMENTS: Interference with the 56 drug products studied. RESULTS: Most theoretical interference belonged to the therapeutic group of anti-inflammatory drugs. The drug products with most interference were hydrochlorothiazide (diuretic) and gliclazide (lipid lowering). The most frequent interference was in the increase of transaminases, thrombocytopaenia, leukopaenia, hyperglycaemia, and hyperuricaemia. Only in 12% of the points of interference analysed was the rate of concordance among the various bibliographical sources reviewed higher than 50%. The highest rate of concordance was found in the diuretics. CONCLUSIONS: Consultation of a single bibliographical source does not necessarily ensure the obtaining of reliable data on possible drug interference. This study demonstrates the need to standardize information on drug interference and to include the medication that the patient follows on the analysis application form.

Drug Interactions↗
PubMed2006

Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials.

We apply the dynamically corrected transition state theory to confinements with complex structures. This method is able to compute self-diffusion coefficients for adsorbate-adsorbent systems far beyond the time scales accessible to molecular dynamics. Two example cage/window-type confinements are examined: ethane in ERI- and CHA-type zeolites. In ERI-type zeolites, each hop in the z direction is preceded by a hop in xy direction and diffusion is anisotropic. The lattice for CHA-type zeolite is a rhombohedral Bravais lattice, and diffusion can be considered isotropic in practice. The anisotropic behavior of ERI-type cages reverses with loading, i.e., at low loading the diffusion in the z direction is two times faster than in the xy direction, while for higher loadings this changes to a z diffusivity that is more than two times slower. At low loading the diffusion is impeded by the eight-ring windows, i.e., the exits out of the cage to the next, but at higher loadings the barrier is formed by the center of the cages.

Journal Article↗
PubMed2005

Molecular path control in zeolite membranes.

We report molecular simulations of diffusion in confinement showing a phenomenon that we denote as molecular path control (MPC); depending on loading, molecules follow a preferred pathway. MPC raises the important question to which extent the loading may affect the molecular trajectories in nanoporous materials. Through MPC one is able to manually adjust the ratio of the diffusivities through different types of pores, and as an application one can direct the flow of diffusing particles in membranes forward or sideward by simply adjusting the pressure, without the need for mechanical parts like valves. We show that the key ingredient of MPC is the anisotropic nature of the nanoporous material that results in a complex interplay between different diffusion paths as a function of loading. These paths may be controlled by changing the loading, either through a change in pressure or temperature.

Journal Article↗
PubMed2004

Force field parametrization through fitting on inflection points in isotherms.

We present a method to determine potential parameters in molecular simulations of confined systems through fitting on experimental isotherms with inflection points. The procedure uniquely determines the adsorbent-adsorbate interaction parameters and is very sensitive to the size parameter. The inflection points in the isotherms are often related to a subtle interplay between different adsorption sites. If a force field can predict this interplay, it also reproduces the remaining part of the isotherm correctly, i.e., the Henry coefficients and saturation loadings.

Adsorption↗
PubMed2003

Incommensurate diffusion in confined systems.

Molecular simulations corroborate the existence of the disputed window effect, i.e., an increase in diffusion rate by orders of magnitude when the alkane chain length increases so that the shape of the alkane is no longer commensurate with that of a zeolite cage. This window effect is shown to be characteristic for molecular sieves with pore openings that approach the diameter of the adsorbate. Furthermore, the physical compatibility between the adsorbate and the adsorbent has a direct effect on the heat of adsorption, the Henry coefficients, the activation energy, and the frequency factors.

Journal Article↗
PubMed1994

Molecular cloning, sequence and regulation of expression of the recA gene of the phototrophic bacterium Rhodobacter sphaeroides.

The recA gene of Rhodobacter sphaeroides 2.4.1 has been isolated by complementation of a UV-sensitive RecA- mutant of Pseudomonas aeruginosa. Its complete nucleotide sequence consists of 1032 bp, encoding a polypeptide of 343 amino acids. The deduced amino acid sequence displayed highest identity to the RecA proteins from Rhizobium meliloti, Rhizobium phaseoli, and Agrobacterium tumefaciens. An Escherichia coli-like SOS consensus region, which functions as a binding site for the LexA repressor molecule was not present in the 215 bp upstream region of the R. sphaeroides recA gene. Nevertheless, by using a recA-lacZ fusion, we have shown that expression of the recA gene of R. sphaeroides is inducible by DNA damage. A recA-defective strain of R. sphaeroides was obtained by replacement of the active recA gene by a gene copy inactivated in vitro. The resulting recA mutant exhibited increased sensitivity to UV irradiation, and was impaired in its ability to perform homologous recombination as well as to trigger DNA damage-mediated expression. This is the first recA gene from a Gram-negative bacterium that lacks an E. coli-like SOS box but whose expression has been shown to be DNA damage-inducible and auto-regulated.

Amino Acid Sequence↗
PubMed1993

Analysis of the DNA damage-mediated induction of Pseudomonas putida and Pseudomonas aeruginosa lexA genes.

A fusion between the lexA gene of Pseudomonas aeruginosa and Pseudomonas putida and the lacZ gene was constructed in vitro and cloned in a mini-Tn5 transposon derivative to obtain chromosomal insertions which enable to quantitatively examine their transcriptional regulation in both Pseudomonas and E. coli. Analysis of DNA damage-mediated induction of these lexA-lacZ fusions showed that expression of P. putida and P. aeruginosa lexA genes was always higher and earlier than the expression of the lexA gene of E. coli. Furthermore, and in contrast to the lexA gene fusion of E. coli, the rates and extent of the induction of lexA gene fusion of P. putida and P. aeruginosa were largely independent of the UV doses applied. The behaviour of the lexA-lacZ fusions of two Pseudomonas species was the same regardless of whether they were inserted into their own chromosome or into E. coli.

Bacterial Proteins↗
PubMed1992

[Quality of life in arterial hypertension].

BACKGROUND: Quality of life is a key issue for the consideration of hypertension therapy. However, reliable and sensitive evaluation methods are not available in Spain. To this end, a quality of life questionnaire has been elaborated, its yield has been evaluated, and the influence of hypertension and several associated variables on the quality of life has been assessed. METHODS: A questionnaire on quality of life consisting of 62 items was elaborated. Its final evaluation was divided in an overall value and in four subindexes related with anxiety, depression, side effects, and somatic complaints. It was applied to two groups of hypertensive patients, one from hospital care (n = 90) and another from primary care (n = 89), and to a control group (n = 76). RESULTS: Although both populations with hypertension were significantly different regarding age, sex, use of therapies, organic impact and blood pressure, they were overall similar in quality of life. However, quality of life was different from that in control group, which showed better indices. In the hypertensive population, sex, severity of hypertension, type of therapy or duration of the disease did not have any influence on quality of life. CONCLUSIONS: The overall similar quality of life in both hypertensive groups (in spite of the many significant differences in their descriptive features) and the different quality of life between hypertensive and normotensive individuals (in spite of the similitude of their demographic parameters) suggest that the diagnosis of hypertension has by itself a greater influence on the quality of life than several hypertension-associated variables. It has also been found that the method used was sensitive and valid. Therefore, the use of the quality of life questionnaire can be a useful instrument for the monitorization of hypertensive patients.

Adult↗
PubMed1992

Nucleotide sequence analysis and comparison of the lexA genes from Salmonella typhimurium, Erwinia carotovora, Pseudomonas aeruginosa and Pseudomonas putida.

The complete nucleotide sequences of the lexA genes from Salmonella typhimurium, Erwinia carotovora, Pseudomonas aeruginosa and Pseudomonas putida were determined; the DNA sequences of the lexA genes from these bacteria were 86%, 76%, 61% and 59% similar, respectively, to the Escherichia coli K12 gene. The predicted amino acid sequences of the S. typhimurium, E. carotovora and P. putida LexA proteins are 202 residues long whereas that of P. aeruginosa is 204. Two putative LexA repressor binding sites were localized upstream of each of the heterologous genes, the distance between them being 5 bp in S. typhimurium and E. carotovora, as in the lexA gene of E. coli, and 3 bp in P. putida and P. aeruginosa. The first lexA site present in the lexA operator of all five bacteria is very well conserved. However, the second lexA box is considerably more variable. The Ala-84--Gly-85 bond, at which the LexA repressor of E. coli is cleaved during the induction of the SOS response, is also found in the LexA proteins of S. typhimurium and E. carotovora. Likewise, the amino acids Ser-119 and Lys-156 are present in all of these three LexA repressors. These residues also exist in the LexA proteins of P. putida and P. aeruginosa, but they are displaced by 4 and 6 residues, respectively. Furthermore, the structure and sequence of the DNA-binding domain of the LexA repressor of E. coli are highly conserved in the S. typhimurium, E. carotovora, P. aeruginosa and P. putida LexA proteins.

Amino Acid Sequence↗
PubMed1991

Expression of the recA gene of Escherichia coli in several species of gram-negative bacteria.

A broad host range plasmid containing an operon fusion between the recA and lacZ genes of Escherichia coli was introduced into various aerobic and facultative gram-negative bacteria-30 species belonging to 20 different genera - to study the expression of the recA gene after DNA damage. These included species of the families Enterobacteriaceae, Pseudomonadaceae. Rhizobiaceae, Vibrionaceae, Neisseriaceae, Rhodospirillaceae and Azotobacteraceae. Results obtained show that all bacteria tested, except Xanthomonas campestris and those of the genus Rhodobacter, are able to repress and induce the recA gene of E. coli in the absence and in the presence of DNA damage, respectively. All these data indicate that the SOS system is present in bacterial species of several families and that the LexA-binding site must be very conserved in them.

DNA Damage↗
PubMed1991

Chromogenic method for rapid isolation of recA-like mutants of gram-negative bacteria.

We have devised a rapid and widely applicable color test for detecting recA-like mutants of gram-negative bacteria. The technique depends on decreased expression of an Escherichia coli recA-lacZ fusion in recA mutants and uses a broad-host-range plasmid to transfer the fusion gene into new species. We describe the isolation of a recA-like mutant of Pseudomonas syringae by this technique.

Escherichia coli↗
PubMed1991

One-step cloning system for isolation of bacterial lexA-like genes.

A system to isolate lexA-like genes of bacteria directly was developed. It is based upon the fact that the presence of a lexA(Def) mutation is lethal to SulA+ cells of Escherichia coli. This system is composed of a SulA- LexA(Def) HsdR- strain and a lexA-conditional killer vector (plasmid pUA165) carrying the wild-type sulA gene of E. coli and a polylinker in which foreign DNA may be inserted. By using this method, the lexA-like genes of Salmonella typhimurium, Erwinia carotovora, Pseudomonas aeruginosa, and P. putida were cloned. We also found that the LexA repressor of S. typhimurium presented the highest affinity for the SOS boxes of E. coli in vivo, whereas the LexA protein of P. aeruginosa had the lowest. Likewise, all of these LexA repressors were cleaved by the activated RecA protein of E. coli after DNA damage. Furthermore, under high-stringency conditions, the lexA gene of E. coli hybridized with the lexA genes of S. typhimurium and E. carotovora but not with those of P. aeruginosa and P. putida.

Bacterial Proteins↗
PubMed1990

Measurement of in vivo expression of nrdA and nrdB genes of Escherichia coli by using lacZ gene fusions.

By using a promoter probe plasmid we investigated expression of the linked nrdA and nrdB genes coding for the two different subunits of the ribonucleoside diphosphate reductase enzyme of Escherichia coli. For this reason, nrdA-lacZ, nrdAB-lacZ and nrdB-lacZ fusions were constructed. Results obtained indicate that the nrdB gene has a promoter from which it may be transcribed independently of the nrdA gene. Furthermore, the nrdB gene may also be transcribed from the nrdA promoter. The expression of the nrdB gene is about 14-fold higher from the nrdA promoter than from its own promoter. The induction of both nrdA and nrdB genes by DNA-damaging agents in the wild-type strain as well as in several SOS mutants was also studied; nrdA gene expression was increased by these treatments in RecA+, RecA-, and LexAInd- strains, although in both RecA- and LexAInd- mutants the nrdA gene expression was considerably lower than that in RecA+ cells. nrdB gene expression was stimulated by DNA damage only when its transcription was from the nrdA promoter, but there was no effect when nrdB was transcribed from its own promoter. In addition, the basal level of nrdA-lacZ and nrdAB-lacZ fusions was reduced in strains containing either RecA- and LexAInd- mutations or a multicopy plasmid carrying the lexA+ gene, whereas the presence of a LexA51Def mutation increased the constitutive expression of both fusions. On the contrary, the basal level of the nrdB-lacZ fusion remained constant in all these strains. Together these results indicate that induction of the SOS response enhances expression of the nrd genes from the nrdA promoter.

Base Sequence↗