Search results for "QS"

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

2015

Telomeres and telomerase are key players in tumorogenesis. Among the various strategies proposed for telomerase inhibition or telomere uncapping, the stabilization of telomeric G-quadruplex (G4) structures is a very promising one. Additionally, G4 stabilizing ligands also act over tumors mediated by the alternative elongation of telomeres. Accordingly, the discovery of novel compounds able to act on telomeres and/or inhibit the telomerase enzyme by stabilizing DNA telomeric G4 structures as well as the development of approaches efficiently prioritizing such compounds constitute active areas of research in computational medicinal chemistry and anticancer drug discovery. In this direction, we…

Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes

2015

The adverse effects to humans and environment of only few chemicals are well known. Absorption, distribution, metabolism, and excretion (ADME) are the steps of pharmaco/toxicokinetics that determine the internal dose of chemicals to which the organism is exposed. Of all the xenobiotic-metabolizing enzymes, the cytochrome P450 (CYP) enzymes are the most important due to their abundance and versatility. Reactions catalyzed by CYPs usually turn xenobiotics to harmless and excretable metabolites, but sometimes an innocuous xenobiotic is transformed into a toxic metabolite. Data on ADME and toxicity properties of compounds are increasingly generated using in vitro and modeling (in silico) tools.…

MADoSPRO: a new approach to molecular modelling studies on a series of DNA minor groove binders

2006

The aim of this work was devoted to develop a method to predict Delta G values for a series of minor groove binders. Starting from a matrix of docking dataset for 10 minor groove binders (known and not) to 20 DNA fragments, with various sequences, it was possible to analyze the interaction modes and to calculate the Delta G value for new derivatives through MADoSPRO procedure. The method allowed, through the QSPR analysis, to characterize the type of interactions in such complexes, that was demonstrated to be related to quantum chemical and electrostatic descriptors, in agreement with the information available in literature on the structural requirements of specific minor groove ligands. Mo…

Reyn kuvio (Rey-Osterrieth Complex Figure, ROCF) toiminnanohjauksen mittarina

2008

Biological activity of organotin(IV) compounds: structural and chemical aspects

2012

AUTOPHAGY AND APOPTOSIS MODULATION BY AQUEOUS EXTRACTS FROM LEAVES AND RHIZOMES OF Posidonia oceanica ON HEPG2 HEPATOCARCINOMA CELLS

2023

Fast Training of Self Organizing Maps for the Visual Exploration of Molecular Compounds

2007

Visual exploration of scientific data in life science\ud area is a growing research field due to the large amount of\ud available data. The Kohonen’s Self Organizing Map (SOM) is\ud a widely used tool for visualization of multidimensional data.\ud In this paper we present a fast learning algorithm for SOMs\ud that uses a simulated annealing method to adapt the learning\ud parameters. The algorithm has been adopted in a data analysis\ud framework for the generation of similarity maps. Such maps\ud provide an effective tool for the visual exploration of large and\ud multi-dimensional input spaces. The approach has been applied\ud to data generated during the High Throughput Screening\ud of mo…

The Sa‘dian Magrib al-aqsa: Marginality or Imperialistic vocation?

2013

Small RNA‐binding protein RapZ mediates cell envelope precursor sensing and signaling in Escherichia coli

2019

Abstract The RNA‐binding protein RapZ cooperates with small RNAs (sRNAs) GlmY and GlmZ to regulate the glmS mRNA in Escherichia coli. Enzyme GlmS synthesizes glucosamine‐6‐phosphate (GlcN6P), initiating cell envelope biosynthesis. GlmZ activates glmS expression by base‐pairing. When GlcN6P is ample, GlmZ is bound by RapZ and degraded through ribonuclease recruitment. Upon GlcN6P depletion, the decoy sRNA GlmY accumulates through a previously unknown mechanism and sequesters RapZ, suppressing GlmZ decay. This circuit ensures GlcN6P homeostasis and thereby envelope integrity. In this work, we identify RapZ as GlcN6P receptor. GlcN6P‐free RapZ stimulates phosphorylation of the two‐component sy…

Ubiquitin conjugating enzyme E2-N and sequestosome-1 (p62) are components of the ubiquitination process mediated by the malin-laforin E3-ubiquitin li…

2015

11 páginas, 9 figuras.