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Integrated computational analysis of Garcinia kola phytochemicals as acetylcholinesterase inhibitors: molecular docking, molecular dynamics simulations, and DFT studies

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Integrated computational analysis of Garcinia kola phytochemicals as acetylcholinesterase inhibitors: molecular docking, molecular dynamics simulations, and DFT studies

Onyekachi Onyekwere et al · Elsevier · 2026 · ISSN 3050-7871

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cholinergic dysfunction, making acetylcholinesterase (AChE) a key therapeutic target. Although Garcinia kola has been widely reported ...

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Integrating network toxicology and experimental validation to elucidate the molecular mechanism basis of chondrotoxicity of Benzo[a]pyrene in osteoarthritis

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Integrating network toxicology and experimental validation to elucidate the molecular mechanism basis of chondrotoxicity of Benzo[a]pyrene in osteoarthritis

Jingxin Pan et al · Elsevier · 2026 · ISSN 0147-6513

Benzo[a]pyrene (BaP), a widespread environmental pollutant, has been increasingly implicated in the pathogenesis of chronic degenerative diseases. Environmental pollutants have recently been recognized as emerging risk f...

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Integrative transcriptomic profiling reveals molecular signatures of disease progression from gastroesophageal reflux disease to Barrett's esophagus: A foundation for single-cell resolution studies

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Integrative transcriptomic profiling reveals molecular signatures of disease progression from gastroesophageal reflux disease to Barrett's esophagus: A foundation for single-cell resolution studies

Shanshan Jiang et al · Elsevier · 2026 · ISSN 2472-6303

Background: Barrett's esophagus (BE) represents a critical precancerous lesion arising from chronic gastroesophageal reflux disease (GERD), with significant risk of progression to esophageal adenocarcinoma. Despite advan...

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Second generation of pyrimidin-quinolone hybrids obtained from virtual screening acting as sphingosine kinase 1 inhibitors and potential anticancer agents

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Second generation of pyrimidin-quinolone hybrids obtained from virtual screening acting as sphingosine kinase 1 inhibitors and potential anticancer agents

Vettorazzi, Marcela Cristina et al · Elsevier · 2024 · ISSN 0045-2068

We report here the virtual screening design, synthesis and activity of eight new inhibitors of SphK1. For this study we used a pre-trained Graph Convolutional Network (GCN) combined with docking calculations. This explor...

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