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January 1, 2025New Journal of Chemistry

Synthesis, antiproliferative activity, ADMET, molecular docking, molecular dynamics simulation, and DFT study for coumarin-based 1,5-benzothiazepines

Duong Ngoc Toan Dinh Thuy Van Nguyễn Đình Thành

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Key Points

The novel coumarin-benzothiazepine hybrid compounds demonstrated notable antiproliferative activity.
Synthesis involved yields of 58-62% for α,β-unsaturated ketones derived from 3-acetyl-4-hydroxycoumarin.
Molecular docking and ADMET analysis support the biological relevance of the synthesized compounds.
Molecular dynamics simulation and DFT study offer insights into the stability of the coumarin-based hybrids.

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Implication

Novel coumarin-benzothiazepine compounds exhibit antiproliferative activity, indicating potential therapeutic applications.

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Cite This Study

Toan et al. (2025) studied this question.

synapsesocial.com/papers/68af454cad7bf08b1ead3461 https://doi.org/10.1039/d4nj05437g

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