Search results for "Cripto"

Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review

2006

Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure …

Modelling the enantioresolution capability of cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions for neutral a…

2018

[EN] To the best of our knowledge, the prediction of the enantioresolution ability of polysaccharides-based stationary phases in liquid chromatography for structurally unrelated compounds has not been previously reported. In this study, structural information of neutral and basic compounds is used to model their enantioresolution levels obtained from an immobilised cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions. Thirty-four structurally unrelated chiral drugs and pesticides, from seven families, are studied. Categorical enantioresolution levels (RsC, 0 = no baseline enantioresolution and 1 = baseline enantioresolution) are established from the expe…

Density functional theory fragment descriptors to quantify the reactivity of a molecular family: Application to amino acids

2007

By using the exact density functional theory, one demonstrates that the value of the local electronic softness of a molecular fragment is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the fragment. Our finding generalizes to a chemical group a formal relation between these molecular descriptors recently obtained for an atom in a molecule using an approximate atomistic model [P. Senet and M. Yang, J. Chem. Sci. 117, 411 (2005)]. In addition, a practical ab initio computational scheme of the Coulomb hole and related local descriptors of reactivity of a molecular family having in common a similar fragment is presented. As a b…

Study and identification of new molecular descriptors, finalized to the development of Virtual Screening techniques through the use of deep neural ne…

2022

Pluriannual morphological variability in a highly productive Mediterranean reservoir (Lake Arancio, southwestern Sicily)

2007

The progressive decrease in water quality experienced by the Mediterranean, nutrient rich reservoir, Lake Arancio (Southwestern Sicily, Italy), has been accompanied by modifications in both phytoplankton shape and size. Since nutrient concentrations are always far from being limiting, in the present paper attention was focussed on the effects exerted by physical constraints (e.g., mixing, light availability) on the morphological variation observed in phytoplankton. The surface-volume ratio and its product with the maximal linear dimension were chosen as morphological descriptors to trace the trajectories followed by the dominant morphotypes in Lake Arancio. One of these descriptors was comp…

Architecture of cell differentiation, stress-mediated protein expression and transport in iPSC-derived Motor Neurons bearing a pG376D TDP-43 mutation

2020

BACKGROUND AND RATIONALE. ALS is a fatal neurodegenerative disease caused by loss of motoneurons (MNs). Growingevidence suggests that the disease has a strong genetic basis. Up to now, more than 50 ALS-related genes have beenfound. Among these, TARDBP plays a critical role in ALS. Pathogenic mutations in TARDBP gene are found in 1–3% offamilial ALS cases. A few years ago, a novel G376D TARDBP mutation associated to ALS was reported (Conforti et al, 2011). Recently, a verylarge genealogic tree from this G376D family was made (2HE Association, personal communication) leading to a largecollection of DNA, plasma and fibroblasts (FBs) from several family members, both affected and not clinically…

Principle considerations for the use of transcriptomics in doping research

2011

Over the course of the past decade, technical progress has enabled scientists to investigate genome-wide RNA ex- pression using microarray platforms. This transcriptomic approach represents a promising tool for the discovery of basic gene expression patterns and for identification of cellular signalling pathways under various conditions. Since doping substances have been shown to influence mRNA expression, it has been suggested that these changes can be detected by screening the blood transcriptome. In this review, we critically discuss the potential but also the pitfalls of this application as a tool in doping research. Transcriptomic approaches were considered to potentially provide resea…

The gut microbiota instructs the hepatic endothelial cell transcriptome

2021

Summary The gut microbiota affects remote organ functions but its impact on organotypic endothelial cell (EC) transcriptomes remains unexplored. The liver endothelium encounters microbiota-derived signals and metabolites via the portal circulation. To pinpoint how gut commensals affect the hepatic sinusoidal endothelium, a magnetic cell sorting protocol, combined with fluorescence-activated cell sorting, was used to isolate hepatic sinusoidal ECs from germ-free (GF) and conventionally raised (CONV-R) mice for transcriptome analysis by RNA sequencing. This resulted in a comprehensive map of microbiota-regulated hepatic EC-specific transcriptome profiles. Gene Ontology analysis revealed that …

PROX1 transcription factor controls rhabdomyosarcoma growth, stemness, myogenic properties and therapeutic targets

2022

Funding Information: ACKNOWLEDGMENTS. We would like to thank Dr. Tuomas Tammela and Dr. Monika Ehnmann for providing RMS cell lines and Dr. Jenny Högström for discussions and comments during the project. Kirsi Mattinen, Jefim Brodkin, Maxime Laird, Manon Gruchet, Ilse Paetau, Tanja Laakkonen, and Tapio Tainola are acknowledged for their excellent technical help. We also thank the Laboratory Animal Center at the University of Helsinki for expert animal care, the Biomedicum Imaging Unit for microscope support, the Biomedicum Functional Genomics Unit for the RNAseq experiments and the FIMM Technology Centre High Throughput Biomedicine for the drug sensitivity and resistance testing. Our first …

A Multivariate Analysis on Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors and Resistance Induced by Mutation

2003

This paper describes the use of multivariate statistical procedure PCA as a tool to explore the inhibitory activity of classes of NNRTIs against HIV-1 viruses (wild type and more frequent mutants, Y181C, V106A, K103N, L100I) and against RT enzyme. The analysis of correlations between biological activity and molecular descriptors or similarity indexes allowed a reliable classification of the fifty five derivatives considered in this study. The best results were obtained in the case of L100I and K103N mutants for which the higher number of assignments was found when the principal components derived from the descriptors were used. On this basis this statistical approach is proposed as a reliab…