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Design and synthesis of antiproliferative 2-oxoindolin-3-ylidenes incorporating urea function with potential VEGFR-2 inhibitory properties.
Sci Rep
January 2025
Department of Pesticide Chemistry, National Research Centre, Dokki, 12622, Giza, Egypt.
Targeted therapy is preferable over other therapeutics due to its limitation of drawbacks and better pharmaceutical outcomes. VEGF and its receptors have been observed to be hyper-activated in many cancer types and are considered promising targets for assigning anticancer agents. The current study is directed towards synthesis of novel antiproliferative 2-oxoindolin-3-ylidenes incorporating urea function with VEGFR-2 properties.
View Article and Find Full Text PDFEvaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.
J Chem Theory Comput
January 2025
Exscientia, Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several times more computationally demanding than MM simulations, so there is a trade-off between speed and accuracy. One possible compromise are hybrid machine learning/molecular mechanics (ML/MM) approaches with mechanical embedding that treat the intramolecular interactions of the ligand at the ML level and the protein-ligand interactions at the MM level.
View Article and Find Full Text PDFRadiomics and Deep Learning Model for Benign and Malignant Soft Tissue Tumors Differentiation of Extremities and Trunk.
Acad Radiol
January 2025
Department of Radiology, Southeast University Zhongda Hospital, No. 87 Dingjiaqiao Road, Gulou District, Nanjing, Jiangsu Province, China (M.Y., J.J.). Electronic address:
Rationale And Objectives: To develop radiomics and deep learning models for differentiating malignant and benign soft tissue tumors (STTs) preoperatively based on fat saturation T2-weighted imaging (FS-T2WI) of patients.
Materials And Methods: Data of 115 patients with STTs of extremities and trunk were collected from our hospital as the training set, and data of other 70 patients were collected from another center as the external validation set. Outlined Regions of interest included the intratumor and the peritumor region extending outward by 5 mm, then the corresponding radiomics features were extracted respectively.
Meeting summary: Global vaccine and immunization research forum, 2023.
Vaccine
January 2025
Division of Microbiology and Infectious Diseases, National Institute of Allergy and Infectious Diseases, National Institutes of Health, MSC 9825, Bethesda, MD 20892-9825, USA. Electronic address:
At the 2023 Global Vaccine and Immunization Research Forum (GVIRF), researchers from around the world gathered in the Republic of Korea to discuss advances and opportunities in vaccines and immunization. Many stakeholders are applying the lessons of Covid-19 to future emergencies, by advancing early-stage development of prototype vaccines to accelerate response to the next emerging infectious disease, and by building regional vaccine research, development, and manufacturing capacity to speed equitable access to vaccines in the next emergency. Recent vaccine licensures include: respiratory syncytial virus vaccines, both for the elderly and to protect infants through maternal immunization; a new dengue virus vaccine; and licensure of Covid-19 vaccines previously marketed under emergency use authorizations.
View Article and Find Full Text PDFIntergovernmental or fully independent? Designing a scientific panel on evidence for action against antimicrobial resistance.
PLOS Glob Public Health
January 2025
Global Strategy Lab, Dahdaleh Institute for Global Health Research, York University, Toronto, Ontario, Canada.
Effective global action against antimicrobial resistance (AMR) relies on the successful synthesis and translation of rigorous scientific evidence into policy and practice. Despite a call in 2019 by the Interagency Coordination Group on AMR to establish a policy-science interface, and the reaffirmation to establish a scientific panel in the 2024 Political Declaration on Antimicrobial Resistance, no authoritative entity currently exists that synthesizes the scientific evidence on AMR and outlines policy options based on the best scientific insight. A Scientific Panel on Evidence for Action against AMR (SPEA) could address this gap, as well as contribute to additional governance gaps in the space of AMR, by facilitating better global coordination and cooperation; establishing real-time evidence to guide policy actions; and monitoring progress towards any globally agreed upon AMR goals and targets.
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