Browsing by Subject "computer model"
Now showing items 21-38 of 38
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In silico transcriptomic analysis of the chloride intracellular channels (Clic) interactome identifies a molecular panel of seven prognostic markers in patients with pancreatic ductal adenocarcinoma
(2020)Background: Pancreatic ductal adenocarcinoma (PDAC) is associated with poor prognosis. In this context, the identification of biomarkers regarding the PDAC diagnosis, monitoring, and prognosis is crucial. Objectives: The ... -
In vivo base editing by a single i.v. vector injection for treatment of hemoglobinopathies
(2022)Individuals with β-thalassemia or sickle cell disease and hereditary persistence of fetal hemoglobin (HPFH) possessing 30% fetal hemoglobin (HbF) appear to be symptom free. Here, we used a nonintegrating HDAd5/35++ vector ... -
Interactome networks between the human respiratory syncytial virus (HRSV), the human metapneumovirus (ΗMPV), and their host: In silico investigation and comparative functional enrichment analysis
(2020)Background and objectives: Human respiratory syncytial virus (HRSV) and human metapneumovirus (HMPV) are leading causes of upper and lower respiratory tract infections in non-immunocompetent subjects, yet the mechanisms ... -
Intergenic snps in obstructive sleep apnea syndrome: Revealing metabolic, oxidative stress and immune-related pathways
(2021)There is strong evidence supporting the contribution of genetic factors to obstructive sleep apnea syndrome (OSAHS) susceptibility. In the current study we analyzed both in a clinical cohort and in silico, four single ... -
A multidisciplinary study of 3-(β-D-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors
(2018)3-(β-D-Glucopyranosyl)-5-substituted-1,2,4-triazoles have been revealed as an effective scaffold for the development of potent glycogen phosphorylase (GP) inhibitors but with the potency very sensitive to the nature of the ... -
The Neighborhood of the Spike Gene Is a Hotspot for Modular Intertypic Homologous and Nonhomologous Recombination in Coronavirus Genomes
(2022)Coronaviruses (CoVs) have very large RNA viral genomes with a distinct genomic architecture of core and accessory open reading frames (ORFs). It is of utmost importance to understand their patterns and limits of homologous ... -
Nicotinic cholinergic system and covid-19: In silico identification of an interaction between sars-cov-2 and nicotinic receptors with potential therapeutic targeting implications
(2020)While SARS-CoV-2 uses angiotensin converting enzyme 2 (ACE2) as the receptor for cell entry, it is important to examine other potential interactions between the virus and other cell receptors. Based on the clinical observation ... -
Novel candidate genes of the PARK7 interactome as mediators of apoptosis and acetylation in multiple sclerosis: An in silico analysis
(2018)Background currently only 4 studies have explored the potential role of PARK7's dysregulation in MS pathophysiology Currently, no study has evaluated the potential role of the PARK7 interactome in MS. Objective The aim of ... -
A novel deep intronic SERPING1 variant as a cause of hereditary angioedema due to C1-inhibitor deficiency
(2020)Background: In about 5% of patients with hereditary angioedema due to C1-inhibitor deficiency (C1-INH-HAE) no mutation in the SERPING1 gene is detected. Methods: C1-INH-HAE cases with no mutation in the coding region of ... -
A novel homozygous SACS mutation identified by whole exome sequencing-genotype phenotype correlations of all published cases
(2020)ARSACS is an autosomal recessive disorder characterized by ataxia, spasticity, and polyneuropathy. A plethora of worldwide distributed mutations have been described so far. Here, we report two brothers, born to non-consanguineous ... -
Overlapping host pathways between SARS-CoV-2 and its potential copathogens: An in silico analysis
(2020)Background: SARS-CoV-2 coinfection with other viral and bacterial pathogens and their interactions are increasingly recognized in the literature as potential determinants of COVID-19 phenotypes. The aim of this study was ... -
Poly(A)-specific ribonuclease and Nocturnin in squamous cell lung cancer: Prognostic value and impact on gene expression
(2015)Background: Lung cancer is the leading cause of cancer mortality worldwide, mainly due to late diagnosis, poor prognosis and tumor heterogeneity. Thus, the need for biomarkers that will aid classification, treatment and ... -
Reply to Harwood et al.: Alternative functional conformations of native human α2-macroglobulin
(2022)[No abstract available] -
Simulation to minimise patient self-inflicted lung injury: are we almost there?
(2022)Computational modelling has been used to enlighten pathophysiological issues in patients with acute respiratory distress syndrome (ARDS) using a sophisticated, integrated cardiopulmonary model. COVID-19 ARDS is a ... -
SpAD Biofunctionalized Cellulose Acetate Scaffolds Inhibit Staphylococcus aureus Adherence in a Coordinating Function with the von Willebrand A1 Domain (vWF A1)
(2022)Staphylococcus aureus is one of the major pathogens causing and spreading hospital acquired infections. Since it is highly resistant to new generation antibiotics, novel strategies have to be developed such as the construction ... -
Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors
(2020)Glycogen phosphorylase (GP) is an important target for the development of new anti-hyperglycaemic agents. Flavonoids are novel inhibitors of GP, but their mode of action is unspecific in terms of the GP binding sites ... -
Theoretical investigation of microcystin-LR, microcystin-RR and nodularin-R complexation with α-, β-, and γ-cyclodextrin as a starting point for the targeted design of efficient cyanotoxin traps
(2016)The interactions of three abundant cyanotoxins, namely microcystin-LR, microcystin-RR and nodularin-R with α-, β-, and γ-cyclodextrin in water were structurally and thermodynamically investigated by a computationally ... -
Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine β-Lactoglobulin
(2018)The milk protein β-lactoglobulin has been widely studied since its discovery, both as a purified protein and in mixtures with other milk proteins, where its effect on the processing properties is of importance to the dairy ...