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Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands.
J Chem Inf Model
January 2025
Schrödinger Incorporated, Cambridge, Massachusetts 02142, United States.
Article Synopsis
- Predicting how well ligands bind to nucleic acids is challenging, which limits the development of small-molecule drugs for diseases like cancer and infections.
- Recent advancements in computational methods, particularly free-energy perturbation (FEP), have improved predictions for protein-ligand binding affinities, but its effectiveness for nucleic acids was unclear.
- This study found that using FEP+ software with the OPLS4 force field can accurately predict binding energies for over 100 ligands interacting with DNA/RNA, achieving predictions that closely match experimental data and could aid drug discovery.
Assessing blood metal levels in house sparrows (Passer domesticus) across urban and rural habitats in Meknes.
Environ Sci Pollut Res Int
January 2025
Natural Resources Management and Development Team, Environment and Health Laboratory, Department of Biology, Faculty of Sciences, Moulay Ismaïl University, Zitoune, B.P.11201, Meknes, Morocco.
This study investigates the concentration of heavy metals lead (Pb), cadmium (Cd), and zinc (Zn) in the blood of house sparrows (Passer domesticus) across various urban habitats in Meknes, Morocco. Fifty adult sparrows were captured from five distinct sites, including industrial, high-traffic, and rural areas. Blood samples were specifically analyzed for Pb, Cd, and Zn using Inductively Coupled Plasma Atomic Emission Spectroscopy (ICP-AES).
View Article and Find Full Text PDFLiver and pancreatic fat fractions as predictors of disease severity in acute pancreatitis: an MRI IDEAL-IQ study.
Abdom Radiol (NY)
January 2025
Samsun University, Samsun, Turkey.
Purpose: Metabolic dysfunction-associated steatotic liver disease (MASLD) and non-alcoholic fatty pancreatic disease (NAFPD) are metabolic diseases with rising incidence. Fatty infiltration may lead to dysfunction of the liver and pancreatic tissues. This study aims to quantify liver and pancreatic fat fractions and examine their correlation with disease severity in acute pancreatitis patients.
View Article and Find Full Text PDFRetina-on-chip: engineering functional models of the human retina using organ-on-chip technology.
Lab Chip
January 2025
Applied Stem Cell Technologies Group, Department of Bioengineering Technologies, University of Twente, Enschede, The Netherlands.
The retina is a complex and highly metabolic tissue in the back of the eye essential for human vision. Retinal diseases can lead to loss of vision in early and late stages of life, significantly affecting patients' quality of life. Due to its accessibility for surgical interventions and its isolated nature, the retina is an attractive target for novel genetic therapies and stem cell-based regenerative medicine.
View Article and Find Full Text PDFValue contribution of leniolisib in the Treatment of Activated PI3Kδ syndrome (APDS) in Spain using Multi-Criteria Decision Analysis (MCDA).
Glob Reg Health Technol Assess
January 2025
Omakase Consulting S.L., Barcelona - Spain.
Background: Activated phosphoinositide 3-kinase (PI3K) δ Syndrome (APDS) is an ultra-rare, potentially life-threatening disease that lacks approved treatments in Spain. This study aimed to apply Multi-Criteria Decision Analysis (MCDA) to assess the value of the first pharmacological treatment for APDS in Spain.
Methods: A multidisciplinary group of 8 experts evaluated the selective PI3Kδ inhibitor leniolisib against Standard of Care (SoC).
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