Search results for "screening"

Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.

2015

In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…

Laboratory-Based Gait Variability and Habitual Gait Entropy Do Not Differentiate Community-Dwelling Older Adults from Those with Subjective Memory Co…

2020

Background Age-related cognitive decline may be delayed with appropriate interventions if those at high risk can be identified prior to clinical symptoms arising. Gait variability assessment has emerged as a promising candidate prognostic indicator, however, it remains unclear how sensitive gait variability is to early changes in cognitive abilities. Research question Do community-dwelling adults over 65 years of age with subjective memory complaints differ from those with no subjective memory concerns in terms of laboratory-measured or free-living gait variability? Methods This cross-sectional study recruited 24 (age = 73.5(SD 6.4) years) community-dwelling people with subjective memory co…

A dynamic multiple receptor conformations (MD-MRC) approach to enhance early enrichment in virtual screening. A case study on PPAR-alpha

2016

Myotonic dystrophy: candidate small molecule therapeutics

2017

Myotonic dystrophy type 1 (DM1) is a rare multisystemic neuromuscular disorder caused by expansion of CTG trinucleotide repeats in the noncoding region of the DMPK gene. Mutant DMPK transcripts are toxic and alter gene expression at several levels. Chiefly, the secondary structure formed by CUGs has a strong propensity to capture and retain proteins, like those of the muscleblind-like (MBNL) family. Sequestered MBNL proteins cannot then fulfill their normal functions. Many therapeutic approaches have been explored to reverse these pathological consequences. Here, we review the myriad of small molecules that have been proposed for DM1, including examples obtained from computational rational …

Correlation of Tibial Low-Frequency Ultrasound Velocity with Femoral Radiographic Measurements and BMD in Elderly Women

2009

The ultrasonic axial transmission technique has been proposed as a method for cortical bone characterization. Using a low enough center frequency, Lamb modes can be excited in long bones. Lamb waves propagate throughout the cortical bone layer, which makes them appealing for characterizing bone material and geometrical properties. In the present study, a prototype low-frequency quantitative ultrasonic axial transmission device was used on elderly women (n = 132) to investigate the relationships between upper femur geometry and bone mineral density (BMD) and tibial speed of sound. Ultrasonic velocities (V) were recorded using a two-directional measurement set-up on the midtibia and compared …

Computational studies of biomolecular screening and interactions

2015

Differences between current clinical guidelines for screening, diagnosis and management of non-alcoholic fatty liver disease and real-world practice:…

2021

International audience; INTRODUCTION: Nonalcoholic fatty liver disease (NAFLD) is the most common liver disease and is associated with obesity and metabolic comorbidities. Liver steatosis can progress to nonalcoholic steatohepatitis (NASH) exhibiting a relevant risk of fibrosis and ultimately liver failure. To date, no approved treatment for NASH to reduce its clinical and humanistic burden has been developed. AREAS COVERED: We undertook a literature review to identify English language, national and international clinical guidelines for NAFLD regarding diagnosis, assessment and management, and determined their points of agreement and difference. Additionally, we investigated published liter…

SYNTHESIS, REACTIVITY OF ISOINDOLE DERIVATIVES

2004

A common biological basis of obesity and nicotine addiction

2013

Contains fulltext : 128630.pdf (Publisher’s version ) (Open Access) Smoking influences body weight such that smokers weigh less than non-smokers and smoking cessation often leads to weight increase. The relationship between body weight and smoking is partly explained by the effect of nicotine on appetite and metabolism. However, the brain reward system is involved in the control of the intake of both food and tobacco. We evaluated the effect of single-nucleotide polymorphisms (SNPs) affecting body mass index (BMI) on smoking behavior, and tested the 32 SNPs identified in a meta-analysis for association with two smoking phenotypes, smoking initiation (SI) and the number of cigarettes smoked …

Behavioural and emotional strengths of sociometrically popular, rejected, controversial, neglected, and average children

2019

Many behavioural and emotional characteristics are associated with children’s peer relationships. The purpose of this study is to examine behavioural and emotional strengths of sociometrically popular, rejected, controversial, neglected, and average children. 773 third-grade children (51% girls) are assessed with a sociometric questionnaire and self-evaluations of their behavioural and emotional strengths and difficulties. Teacher evaluations are also used to assess the children’s academic competencies and behaviour. Univariate analysis of variance (ANOVA) is used to analyse the data. Results indicate that children in the popular status group assess their behavioural and emotional strengths…