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Molecular docking for screening chemicals of environmental health concern: insight from a case study on bisphenols

Author(s): Norouzi S; Nahmiach N; Perez G; Zhu Y; Peslherbe GH; Muir DCG; Zhang X;

To explore the use of molecular docking as a high throughput in silico screening tool for identifying chemicals of environmental health concern, we conducted a case study to assess endocrine disruption effects due to targeting of nuclear receptors (NRs) by chemicals with backbone structures like bisphenols, but with varied functional groups. The molecular ...

Article GUID: 40970403


Global antibiotic hotspots and risks: A One Health assessment

Author(s): Yan B; Huang F; Ying J; Zhou D; Norouzi S; Zhang X; Wang B; Liu F;

Antibiotics are increasingly prevalent in global environments, driving antimicrobial resistance and disrupting microbial cycling. These impacts pose threats to human, animal, and environmental health. Therefore, addressing this emergent issue necessitates a One Health framework that integrates these interconnected dimensions. Here we systematically review ...

Article GUID: 40469481


Spectral-Clustering of Lagrangian Trajectory Graphs: Application to Abdominal Aortic Aneurysms

Author(s): Darwish A; Norouzi S; Kadem L;

Purpose: Identification of coherent structures in cardiovascular flows is crucial to describe the transport and mixing of blood. Coherent structures can highlight locations where minimal blood mixing takes place, thus, potential thrombus formation can be expected thither. Graph-based approaches have recently been introduced in order to describe fluid tran ...

Article GUID: 34845627


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