ArticleInternational journal of molecular sciences2022
Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study.
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
13 citing papers in PubMed, 12 citations in OpenAlex.
- Article
- In Silico Screening ofBiology · 2026Article
- Mechanisms of the binding of camptothecin derivatives with topoisomerase I: Molecular docking, molecular dynamics simulations, and binding free energy calculations.Journal of molecular modeling · 2026Article
- Combined Anti-Inflammatory Effects of Curcumin and Evodiamine: In Vitro Synergy, Docking, and Molecular Orbital Insights.International journal of molecular sciences · 2026Article
- Article
- Optimization of callus culture for enhanced rutaecarpine and evodiamine accumulation inFrontiers in plant science · 2026Article
- The structure-preserving spectral graph neural network for dual kinase inhibitors and synergy scoring in gastric cancer.NPJ digital medicine · 2025Article
- In-silico screening of small compounds against Lassa fever haemorrhagic virus nucleoprotein.Scientific reports · 2025Article
- Natural Flavonoids from Licorice as Potent Inhibitors of β-Glucuronidase Elucidated Through Computational Studies.Molecules (Basel, Switzerland) · 2025Article
- Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges.Pharmaceutics · 2025Review
- Nanoparticle-mediated diagnosis, treatment, and prevention of breast cancer.Nanoscale advances · 2024Review
- Experimental and computational study on anti-gastric cancer activity and mechanism of evodiamine derivatives.Frontiers in pharmacology · 2024Article
- Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes.International journal of molecular sciences · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors at 1 institution in 1 country.
Funding
Abstract
Evodiamine (EVO) and rutaecarpine (RUT) are the main active compounds of the traditional Chinese medicinal herb Evodia rutaecarpa. Here, we fully optimized the molecular geometries of EVO and RUT at the B3LYP/6-311++G (d, p) level of density functional theory. The natural population analysis (NPA) charges, frontier molecular orbitals, molecular electrostatic potentials, and the chemical reactivity descriptors for EVO and RUT were also investigated. Furthermore, molecular docking, molecular dynamics simulations, and the analysis of the binding free energies of EVO and RUT were carried out against the anticancer target topoisomerase 1 (TOP1) to clarify their anticancer mechanisms. The docking results indicated that they could inhibit TOP1 by intercalating into the cleaved DNA-binding site to form a TOP1−DNA−ligand ternary complex, suggesting that they may be potential TOP1 inhibitors. Molecular dynamics (MD) simulations evaluated the binding stability of the TOP1−DNA−ligand ternary complex. The calculation of binding free energy showed that the binding ability of EVO with TOP1 was stronger than that of RUT. These results elucidated the structure−activity relationship and the antitumor mechanism of EVO and RUT at the molecular level. It is suggested that EVO and RUT may be potential compounds for the development of new anticancer drugs.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.