An Assessment of Quality of Life in Patients With Asthma Through Physical, Emotional, Social, and Occupational Aspects. A Cross-Sectional Study.

Background: Asthma is a prevalent hyperactive airway disease with physical and emotional impact. Severe asthma is associated with considerable health-related quality of life (HRQoL). The aim of this study is to assess the quality of life through physical, emotional, social and occupational aspects and evaluate the factors affecting HRQoL in patients with asthma.

The nature and prognosis of renal diseases in chronic hepatitis-C-infected diabetic Egyptian patients: The role of renal biopsy.

Background And Aims: Egypt has a wide prevalence of Diabetes and chronic HCV infection. The relationship between diabetes and HCV is bidirectional and both have their impact on kidney. The aim is to study the exact diagnostic and prognostic significance of renal biopsy in Diabetic HCV-infected patients with renal disease.

Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors.

We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series of ligands at the A and A adenosine receptors, members of a subclass of the GPCR (G protein-coupled receptor) superfamily. Our predicted binding free energies, calculated using ESMACS, show a good correlation with previously reported experimental values of the ligands studied. Relative binding free energies, calculated using TIES, accurately predict experimentally determined values within a mean absolute error of approximately 1 kcal mol.

Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset.

Over the past two decades, the use of fragment-based lead generation has become a common, mature approach to identify tractable starting points in chemical space for the drug discovery process. This approach naturally involves the study of the binding properties of highly heterogeneous ligands. Such datasets challenge computational techniques to provide comparable binding free energy estimates from different binding modes.

Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A Receptor Binders.

Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for optimization in drug discovery programs. However, its in silico prediction has proven difficult. Here we describe a method, using atomistic ensemble-based steered molecular dynamics (SMD), to observe the dissociation of ligands from their target G protein-coupled receptor in a time scale suitable for drug discovery.