Search results for "41"
showing 10 items of 3365 documents
Antiproliferative Properties of a Few Auranofin-Related Gold(I) and Silver(I) Complexes in Leukemia Cells and their Interferences with the Ubiquitin …
2020
A group of triethylphosphine gold(I) and silver(I) complexes, structurally related to auranofin, were prepared and investigated as potential anticancer drug candidates. The antiproliferative properties of these metal compounds were assessed against two leukemia cell lines, i.e., CCRF-CEM and its multidrug-resistant counterpart, CEM/ADR5000. Interestingly, potent cytotoxic effects were disclosed for both series of compounds against leukemia cells, with IC50 values generally falling in the low-micromolar range, the gold derivatives being on the whole more effective than the silver analogues. Some initial structure-function relationships were drawn. Subsequently, the ability of the study compo…
Immunoproteasome and Non-Covalent Inhibition: Exploration by Advanced Molecular Dynamics and Docking Methods
2021
The selective inhibition of immunoproteasome is a valuable strategy to treat autoimmune, inflammatory diseases, and hematologic malignancies. Recently, a new series of amide derivatives as non-covalent inhibitors of the β1i subunit with Ki values in the low/submicromolar ranges have been identified. Here, we investigated the binding mechanism of the most potent and selective inhibitor, N-benzyl-2-(2-oxopyridin-1(2H)-yl)propanamide (1), to elucidate the steps from the ligand entrance into the binding pocket to the ligand-induced conformational changes. We carried out a total of 400 ns of MD-binding analyses, followed by 200 ns of plain MD. The trajectories clustering allowed identifying thre…
Valence Topological Charge-Transfer Indices for Dipole Moments
2003
Valence topological charge-transfer (CT) indices are applied to the calculation of dipole moments. The dipole moments calculated by algebraic and vector semisums of the CT indices are defined. The combination of the CT indices allows the estimation of the dipole moments. The model is generalized for molecules with heteroatoms. The ability of the indices for the description of the molecular charge distribution is established by comparing them with the dipole moment of the valence-isoelectronic series of benzene and styrene. Two CT indices, μ v e c (vector semisum of vertex-pair dipole moments) and μ V v e c (valence μ v e c ) are proposed. μ v e c and μ V v e c are important for the predicti…
Coiled-Coil Lipopeptides Mimicking the Prehairpin Intermediate of Glycoprotein gp41
2009
Heavy Metals and Human Health: Possible Exposure Pathways and the Competition for Protein Binding Sites
2021
Heavy metals enter the human body through the gastrointestinal tract, skin, or via inhalation. Toxic metals have proven to be a major threat to human health, mostly because of their ability to cause membrane and DNA damage, and to perturb protein function and enzyme activity. These metals disturb native proteins’ functions by binding to free thiols or other functional groups, catalyzing the oxidation of amino acid side chains, perturbing protein folding, and/or displacing essential metal ions in enzymes. The review shows the physiological and biochemical effects of selected toxic metals interactions with proteins and enzymes. As environmental contamination by heavy metals is one of the most…
Recent Advances in Affinity MOF-Based Sorbents with Sample Preparation Purposes
2020
This review summarizes the recent advances concerning metal–organic frameworks (MOFs) modified with several biomolecules (e.g., amino acids, nucleobases, proteins, antibodies, aptamers, etc.) as ligands to prepare affinity-based sorbents for application in the sample preparation field. The preparation and incorporation strategies of these MOF-based affinity materials were described. Additionally, the different types of ligands that can be employed for the synthesis of these biocomposites and their application as sorbents for the selective extraction of molecules and clean-up of complex real samples is reported. The most important features of the developed biocomposites will be discussed thr…
A Deep Insight into Different Acidic Additives as Doping Agents for Enhancing Proton Conductivity on Polybenzimidazole Membranes
2020
[EN] The use of phosphoric acid doped polybenzimidazole (PBI) membranes for fuel cell applications has been extensively studied in the past decades. In this article, we present a systematic study of the physicochemical properties and proton conductivity of PBI membranes doped with the commonly used phosphoric acid at different concentrations (0.1, 1, and 14 M), and with other alternative acids such as phytic acid (0.075 M) and phosphotungstic acid (HPW, 0.1 M). The use of these three acids was reflected in the formation of channels in the polymeric network as observed by cross-section SEM images. The acid doping enhanced proton conductivity of PBI membranes and, after doping, these conducti…
Aplicación de la topología molecular en la predicción de la actividad antiprotozoaria de derivados del benzimidazol
2013
Se ha aplicado la topología molecular a la búsqueda de nuevos derivados del benzimidazol con actividad antiprotozoaria frente a Trichomonas vaginalis y Giardia intestinalis. A partir de los resultados del análisis lineal discriminante, dos modelos basados en cuatro descriptores (en el caso de T. vaginalis) y cinco descriptores (en el caso de G. intestinalis) demostraron ser capaces de predecir correctamente la actividad de cada compuesto analizado. Después de un cribado virtual aplicando ambos modelos, se proponen nuevas estructuras químicas potencialmente activas frente a T. vaginalis y G. intestinalis. Molecular topology has been applied to search for new benzimidazole derivatives with an…
Reading Italian Psychoanalysis
2017
The book springs out from the will, expressed by some American psychoanalysts in 2010, to have a collection of some of the most representative Italian contributions to psychoanalysis, in that Italian psychoanalysis had undertaken an original and interesting theoretical and technical configuration yet not fully known abroad. So, history and epistemology of psychoanalysis needed of such a source.