Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Antitumor Activities of EVO and RUT
2.2. DFT Calculation Studies
2.2.1. The Natural Population Analysis (NPA) Charge
2.2.2. Molecular Electrostatic Potential (MEP)
2.2.3. Frontier Molecular Orbitals (FMOs)
2.2.4. Reactivity Descriptors
2.3. Molecular Docking Studies
2.4. MD Simulation Studies
2.5. Binding Free Energies
2.6. Free Energy Decomposition
3. Materials and Methods
3.1. Cell Culture and MTT Assay
3.2. Density Functional Theory (DFT) Calculations
3.3. Molecular Docking
3.4. Molecular Dynamics (MD) Simulations
3.5. Binding Free Energy Calculation
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Atom | EVO | RUT | Atom | EVO | RUT |
---|---|---|---|---|---|
C1 | −0.302 | −0.190 | C8 | −0.737 | −0.407 |
C2 | −0.182 | −0.184 | C9 | −0.745 | −0.183 |
C3 | −0.268 | −0.209 | C10 | −0.592 | −0.223 |
C4 | −0.616 | −0.148 | C11 | −0.226 | −0.194 |
C5 | 0.334 | 0.676 | C12 | −0.284 | −0.233 |
N6 | −0.675 | −0.474 | N13 | −0.602 | −0.524 |
C7 | −0.299 | −0.153 | N14 | −0.645 | −0.525 |
O5 | −0.713 | −0.622 | C15 | −0.768 | - |
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Liu, J.; Guo, H.; Zhou, J.; Wang, Y.; Yan, H.; Jin, R.; Tang, Y. Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study. Int. J. Mol. Sci. 2022, 23, 11513. https://doi.org/10.3390/ijms231911513
Liu J, Guo H, Zhou J, Wang Y, Yan H, Jin R, Tang Y. Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study. International Journal of Molecular Sciences. 2022; 23(19):11513. https://doi.org/10.3390/ijms231911513
Chicago/Turabian StyleLiu, Jingli, Hui Guo, Jing Zhou, Yuwei Wang, Hao Yan, Ruyi Jin, and Yuping Tang. 2022. "Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study" International Journal of Molecular Sciences 23, no. 19: 11513. https://doi.org/10.3390/ijms231911513