Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: An approach combining DFT calculations, molecular dynamics simulations, and molecular docking

Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: An approach combining DFT calculations, molecular dynamics simulations, and molecular docking

The worldwide prevalence of cancer and its increasing frequency make it a key research area in drug discovery programs. The current research paper describes the development of QSAR models based on the in vitro against topoisomerase II, which identified the structural origin of anticancer activity fo...

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Bibliographic Details
Main Authors:	Kamal Tabti, Abdelouahid Sbai, Hamid Maghat, Tahar Lakhlifi, Mohammed Bouachrine
Format:	Article
Language:	English
Published:	Elsevier 2024-01-01
Series:	Arabian Journal of Chemistry
Subjects:	QSAR Topoisomerase IIα Docking MD simulation ADMET
Online Access:	http://www.sciencedirect.com/science/article/pii/S1878535223008389

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