AIMC Topic: Azoles
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Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond.
Journal of chemical information and modeling
Feb 7, 2025
Carbon dioxide (CO) can be transformed into valuable chemical building blocks, including C2-carboxylated 1,3-azoles, which have potential applications in pharmaceuticals, cosmetics, and pesticides. However, only a small fraction of the millions of av...
A comprehensive machine learning-based models for predicting mixture toxicity of azole fungicides toward algae (Auxenochlorella pyrenoidosa).
Environment international
Nov 23, 2024
Quantitative structure-activity relationships (QSARs) have been used to predict mixture toxicity. However, current research faces gaps in achieving accurate predictions of the mixture toxicity of azole fungicides. To address this gap, the application...
Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors.
Bioorganic & medicinal chemistry letters
Jun 24, 2024
The global outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 virus had led to profound respiratory health implications. This study focused on designing organoselenium-based inhibitors targeting the SARS-CoV-2 main protease (M). The ligand-bi...
Exploring Antiviral Drugs on Monolayer Black Phosphorene: Atomistic Theory and Explainable Machine Learning-Assisted Platform.
International journal of molecular sciences
Apr 30, 2024
Favipiravir (FP) and ebselen (EB) belong to a diverse class of antiviral drugs known for their significant efficacy in treating various viral infections. Utilizing molecular dynamics (MD) simulations, machine learning, and van der Waals density funct...
inhibition of biofilm and virulence factor production in azole-resistant strains of isolated from diabetic foot by stabilized tin (IV) oxide nanoparticles.
Frontiers in cellular and infection microbiology
Jan 25, 2024
The advent of nanotechnology has been instrumental in the development of new drugs with novel targets. Recently, metallic nanoparticles have emerged as potential candidates to combat the threat of drug-resistant infections. Diabetic foot ulcers (DFUs...
Selenazolinium Salts as "Small Molecule Catalysts" with High Potency against ESKAPE Bacterial Pathogens.
Molecules (Basel, Switzerland)
Dec 8, 2017
In view of the pressing need to identify new antibacterial agents able to combat multidrug-resistant bacteria, we investigated a series of fused selenazolinium derivatives (-) regarding their in vitro antimicrobial activities against 25 ESKAPE-pathog...
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