Combined experimental and computational studies suggest that the iron-mediated aziridination of cis-1-phenylpropene proceeds along two mechanistic pathways that share a common imidoiron(IV) intermediate. One pathway involves a second species, proposed to be an azametallacyclobutane intermediate, which collapses to provide the syn-aziridine product. A second, parallel pathway is responsible for the formation of an anti-aziridine.
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Comput Biol Med
January 2025
School of Computer Science, Chungbuk National University, Cheongju 28644, Republic of Korea. Electronic address:
The fusion index is a critical metric for quantitatively assessing the transformation of in vitro muscle cells into myotubes in the biological and medical fields. Traditional methods for calculating this index manually involve the labor-intensive counting of numerous muscle cell nuclei in images, which necessitates determining whether each nucleus is located inside or outside the myotubes, leading to significant inter-observer variation. To address these challenges, this study proposes a three-stage process that integrates the strengths of pattern recognition and deep-learning to automatically calculate the fusion index.
View Article and Find Full Text PDFExpert Opin Drug Discov
January 2025
Department of Radiology, Molecular Imaging Innovations Institute (MI3), Weill Cornell Medicine, New York, NY, USA.
Introduction: Technological advancements in virtual screening (VS) have rapidly accelerated its application in drug discovery, as reflected by the exponential growth in VS-related publications. However, a significant gap remains between the volume of computational predictions and their experimental validation. This discrepancy has led to a rise in the number of unverified 'claimed' hits which impedes the drug discovery efforts.
View Article and Find Full Text PDFBMC Bioinformatics
January 2025
School of Computer Science and Technology, University of Science and Technology of China, 443 Huangshan Road, Hefei, 230027, China.
Background: Drug-drug interactions (DDIs) especially antagonistic ones present significant risks to patient safety, underscoring the urgent need for reliable prediction methods. Recently, substructure-based DDI prediction has garnered much attention due to the dominant influence of functional groups and substructures on drug properties. However, existing approaches face challenges regarding the insufficient interpretability of identified substructures and the isolation of chemical substructures.
View Article and Find Full Text PDFJ Math Biol
January 2025
Department of Integrative Biology, Oklahoma State University, Stillwater, OK, 74078, USA.
In the past several decades, much attention has been focused on the effects of dispersal on total populations of species. In Zhang (EL 20:1118-1128, 2017), a rigorous biological experiment was performed to confirm the mathematical conclusion: Dispersal tends to enhance populations under a suitable hypothesis. In addition, mathematical models keeping track of resource dynamics in population growth were also proposed in Zhang (EL 20:1118-1128, 2017) to understand this remarkable phenomenon.
View Article and Find Full Text PDFSci Rep
January 2025
Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, Jilin, China.
In order to address the issue of tracking errors of collision Caenorhabditis elegans, this research proposes an improved particle filter tracking method integrated with cultural algorithm. The particle filter algorithm is enhanced through the integration of the sine cosine algorithm, thereby facilitating uninterrupted tracking of the target C. elegans.
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