Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach
Abstract
:1. Introduction
2. Results
2.1. Characterization of the Synthesized Compounds
2.2. ADMET and Drug-Likeness Analysis Results
2.3. Toxicity Prediction and Molecular Property Results
2.4. Antineoplastic and Anticarcinogenic Activity Results
2.5. Density functional theory Calculation Results
2.6. Molecular Docking Results
2.7. Molecular Dynamics Simulation Results
2.8. Network Pharmacology Results
3. Discussion
4. Materials and Methods
4.1. Compounds
4.1.1. General Experimental Procedures
4.1.2. Plant Material
4.1.3. Extraction and Isolation
4.2. ADMET and Drug-Likeness Analysis
4.3. Toxicity Prediction and Molecular Properties
4.4. Anticarcinogenic Activity
4.5. DFT Calculations
4.6. Molecular Docking
4.6.1. Protein and Ligand Preparation
4.6.2. Active Site Prediction
4.6.3. Receptor–Ligand Docking
4.7. Molecular Dynamics Simulations
4.8. Network Pharmacology
4.8.1. Identification of Potential Targets of Analyzed Compounds
4.8.2. Associated Targets of Cancer Diseases
4.8.3. Visualization and Analysis of the Network of the Protein–Protein Interactions
4.8.4. Enrichment Analysis
5. 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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Compounds | Predicted LD50 (mg/kg) | Predicted Toxicity Class | Prediction Accuracy (%) |
---|---|---|---|
1 | 1000 | 4 | 69.26 |
2 | 100 | 3 | 67.38 |
3 | 100 | 3 | 67.38 |
4 | 75 | 3 | 68.07 |
5 | 100 | 3 | 54.26 |
6 | 100 | 3 | 67.38 |
Compounds | Antineoplastic Activity | Anticarcinogenic Activity | ||
---|---|---|---|---|
Pa Value | Pi Value | Pa Value | Pi Value | |
1 | 0.879 | 0.005 | 0.419 | 0.028 |
2 | 0.810 | 0.010 | 0.315 | 0.053 |
3 | 0.822 | 0.009 | 0.279 | 0.067 |
4 | 0.882 | 0.0005 | 0.312 | 0.054 |
5 | 0.770 | 0.016 | 0.255 | 0.080 |
6 | 0.811 | 0.010 | 0.289 | 0.063 |
Compound | EHOMO (eV) | ELUMO (eV) | ΔE (eV) | I (eV) | A (eV) | χ (eV) | μ (eV) | η (eV) | S (eV−1) | ω (eV) | ΔNmax |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | −6.885 | −3.433 | 3.45 | 6.89 | 3.43 | 5.16 | −5.16 | 1.73 | 0.29 | 7.71 | 2.99 |
2 | −7.279 | −3.572 | 3.71 | 7.28 | 3.57 | 5.43 | −5.43 | 1.85 | 0.27 | 7.94 | 2.93 |
3 | −6.229 | −3.599 | 2.63 | 6.23 | 3.60 | 4.91 | −4.91 | 1.32 | 0.38 | 9.18 | 3.74 |
4 | −7.226 | −3.488 | 3.74 | 7.23 | 3.49 | 5.36 | −5.36 | 1.87 | 0.27 | 7.68 | 2.87 |
5 | −7.081 | −3.429 | 3.65 | 7.08 | 3.43 | 5.26 | −5.26 | 1.83 | 0.27 | 7.56 | 2.88 |
6 | −7.035 | −3.493 | 3.54 | 7.04 | 3.49 | 5.26 | −5.26 | 1.77 | 0.28 | 7.82 | 2.97 |
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Merecz-Sadowska, A.; Isca, V.M.S.; Sitarek, P.; Kowalczyk, T.; Małecka, M.; Zajdel, K.; Zielińska-Bliźniewska, H.; Jęcek, M.; Rijo, P.; Zajdel, R. Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach. Int. J. Mol. Sci. 2024, 25, 4529. https://doi.org/10.3390/ijms25084529
Merecz-Sadowska A, Isca VMS, Sitarek P, Kowalczyk T, Małecka M, Zajdel K, Zielińska-Bliźniewska H, Jęcek M, Rijo P, Zajdel R. Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach. International Journal of Molecular Sciences. 2024; 25(8):4529. https://doi.org/10.3390/ijms25084529
Chicago/Turabian StyleMerecz-Sadowska, Anna, Vera M. S. Isca, Przemysław Sitarek, Tomasz Kowalczyk, Magdalena Małecka, Karolina Zajdel, Hanna Zielińska-Bliźniewska, Mariusz Jęcek, Patricia Rijo, and Radosław Zajdel. 2024. "Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach" International Journal of Molecular Sciences 25, no. 8: 4529. https://doi.org/10.3390/ijms25084529