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Journals and Conferences
Recent experiments with amyloid-beta (Abeta) peptides indicate that the formation of toxic oligomers may be an important contribution to the onset of Alzheimer's disease. The toxicity of Abeta oligomers depend on their structure, which is governed by assembly dynamics. However, a detailed knowledge of the structure of at the atomic level has not been… (More)
The new nonsteroidal antiinflammatory drug (NSAID) arylacetic amfenac (2-amino-3-benzoylphenylacetic acid) and 19 substituted derivatives were studied in order to correlate the biological activities with the structure-related parameters. The geometry of amfenac in neutral and anionic form was totally optimized, starting from standard geometries and… (More)
A new family of multitarget molecules able to interact with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamino oxidase (MAO) A and B, has been synthesized. Novel compounds (3-9) have been designed using a conjunctive approach that combines the benzylpiperidine moiety of the AChE inhibitor donepezil (1) and the indolyl… (More)
The dual or selective ability of 24 derived mono- and 2,6-di-tert-butylphenols (DTBP) to act as inhibitors of cyclooxygenase (COX) and/or 5-lipoxygenase (LOX) enzymes is investigated. Firstly, we explored the conformational variability of the compounds. It is found that dual inhibitors can adopt four minimum energy conformations: cis or trans, depending on… (More)
Carboxylesterases (CEs) are a family of ubiquitous enzymes with broad substrate specificity, and their inhibition may have important implications in pharmaceutical and agrochemical fields. One of the most potent inhibitors both for mammalian and insect CEs are trifluoromethyl ketones (TFMKs), but the mechanism of action of these chemicals is not completely… (More)
Analysis, storage, and transfer of molecular dynamic trajectories are becoming the bottleneck of computer simulations. In this paper we discuss different approaches for data mining and data processing of huge trajectory files generated from molecular dynamic simulations of nucleic acids.
Following our previous research on anti-inflammatory drugs (NSAIDs), we report on the design and synthesis of 4-(aryloyl)phenyl methyl sulfones. These substances were characterized for their capacity to inhibit cyclooxygenase (COX-1 and COX-2) isoenzymes. Molecular modeling studies showed that the methylsulfone group of these compounds was inserted deep in… (More)
The encapsulation efficiency of carboxyfluorescein in liposomes obtained by the 'extruder method' has been determined. The encapsulating efficiency has also been related to the captured volume. The results show that the efficiency is proportional to the liposome diameter.
The degradation rate constants for ampicillin and for dicloxacillin in the suspension filtrate, and their solubility coefficients (at 25 degrees C) were determined by spectrophotometry employing a multicomponent computer program. The shelf life of the ampicillin-dicloxacillin suspension was then determined in terms of the stability of ampicillin, the least… (More)
A light scattering method for quantifying glycoproteins is presented. Conditions of ethanol concentration, wavelength, time of reading, and sample and reagent volumes have been examined. The definitive assay involves addition of 9 vol absolute ethanol to 1 vol sample, mixing, and readings at 105 degrees angle at the interval between 10 and 13 min after… (More)