Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study

Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study

Evodiamine (EVO) and rutaecarpine (RUT) are the main active compounds of the traditional Chinese medicinal herb <i>Evodia</i> <i>rutaecarpa</i>. Here, we fully optimized the molecular geometries of EVO and RUT at the B3LYP/6-311++G (d, p) level of density functional theory. T...

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Bibliographic Details
Main Authors:	Jingli Liu, Hui Guo, Jing Zhou, Yuwei Wang, Hao Yan, Ruyi Jin, Yuping Tang
Format:	Article
Language:	English
Published:	MDPI AG 2022-09-01
Series:	International Journal of Molecular Sciences
Subjects:	evodiamine rutaecarpine anticancer DFT calculations molecular docking molecular dynamic simulations
Online Access:	https://www.mdpi.com/1422-0067/23/19/11513

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