[reaction: see text] This research was undertaken to explore the interior surface of a synthetic receptor 1.1 with arylpyridines as guests. The interior surface differentiates the guests through the recognition of their nitrogen atoms. Experimental and computational analyses revealed that there is a delicate balance of attractions and repulsions between the host and the lone pairs of guests.
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http://dx.doi.org/10.1021/ol0607600 | DOI Listing |
Patterns (N Y)
December 2024
Data Sciences and Artificial Intelligence Section, College of Information Sciences and Technology, The Pennsylvania State University, University Park, PA, USA.
The placenta is vital to maternal and child health but often overlooked in pregnancy studies. Addressing the need for a more accessible and cost-effective method of placental assessment, our study introduces a computational tool designed for the analysis of placental photographs. Leveraging images and pathology reports collected from sites in the United States and Uganda over a 12-year period, we developed a cross-modal contrastive learning algorithm consisting of pre-alignment, distillation, and retrieval modules.
View Article and Find Full Text PDFFront Chem
December 2024
African Society for Bioinformatics and Computational Biology, Cape Town, South Africa.
Introduction: Dengue Fever continues to pose a global threat due to the widespread distribution of its vector mosquitoes, and . While the WHO-approved vaccine, Dengvaxia, and antiviral treatments like Balapiravir and Celgosivir are available, challenges such as drug resistance, reduced efficacy, and high treatment costs persist. This study aims to identify novel potential inhibitors of the Dengue virus (DENV) using an integrative drug discovery approach encompassing machine learning and molecular docking techniques.
View Article and Find Full Text PDFChem Sci
December 2024
Department of Chemistry, The University of Western Ontario London Ontario N6A 5B7 Canada
Fluorophores that respond to external stimuli, such as changes in pH, have utility in bio-imaging and sensing applications. Almost all pH-responsive fluorophores rely on complex syntheses and the use of pH-responsive functional groups that are peripheral to the fluorophore framework. In this work, pH-responsive boron-containing heterocycles based on tridentate acyl pyridylhydrazone ligands were prepared.
View Article and Find Full Text PDFFront Vet Sci
December 2024
Department of Large Animal Clinical Sciences, Western College of Veterinary Medicine, University of Saskatchewan, Saskatoon, SK, Canada.
Introduction: Computational fluid dynamics (CFD) is gaining momentum as a useful mechanism for analyzing obstructive disorders and surgeries in humans and warrants further development for application in equine surgery. While advancements in procedures continue, much remains unknown about the specific impact that different surgeries have on obstructive airway disorders. The objective of this study was to apply CFD analysis to an equine head inhalation model replicating recurrent laryngeal neuropathy (RLN) and four surgical procedures.
View Article and Find Full Text PDFJ Mol Model
January 2025
National Institute of Technology Durgapur, Durgapur, India.
Context: Protein secondary structure prediction is essential for understanding protein function and characteristics and can also facilitate drug discovery. Traditional methods for experimentally determining protein structures are both time-consuming and costly. Computational biology offers a viable alternative by predicting protein structures from their sequences.
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