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

Internet

https://www.mdpi.com/1422-0067/23/19/11513

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