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Exploring Moroccan Medicinal Plants for Anticancer Therapy Development Through In Silico Studies
Amal Bouribab1, El Mehdi Karim1, Meriem Khedraoui1
1Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca 20600, Morocco.
Background:
Angiogenesis is a crucial process in the growth and proliferation of cancer, enabling tumor growth through the formation of new vasculature and the supply of nutrients and oxygen to growing malignant cells. This disease-promoting process can be targeted through the inhibition of tyrosine kinase enzymes.
Objectives:
The objective of this study is to evaluate the anticancer potential of various Moroccan plants from different regions. While these plants have a rich history of traditional medicinal use, they have not been extensively investigated as anticancer therapies.
Methods:
This study employed a multifaceted approach to evaluate the anticancer potential of various Moroccan plants. Receptor-ligand docking and virtual screening were used to assess the binding affinity of phytocompounds to the EGFR and VEGFR2 receptors. Additionally, predictive pharmacokinetic analyses were conducted to evaluate the ADMET properties of the selected compounds, followed by molecular dynamics simulations to analyze the stability of the receptor-ligand complexes.
Results:
In our research, we identified three notable active compounds-catechin, 4-O-glucoside ferulic acid, and 3-glucoside resveratrol-in the Moroccan plant Ajuga iva L. These findings suggest that Ajuga iva L. may possess significant potential for cancer inhibition.
Conclusions:
This research highlights the potential of the Moroccan plant Ajuga iva L. as a source of active compounds with significant anticancer properties. Further investigation is essential to validate these findings and explore new therapeutic avenues based on these traditional resources.
Insights
Moroccan plants show anticancer promise. Ajuga iva L. contains compounds like catechin, ferulic acid, and resveratrol, which may inhibit cancer growth by targeting key enzymes.
Area of Science:
- Pharmacology
- Natural Products Chemistry
- Computational Chemistry
Background:
- Angiogenesis fuels cancer growth by forming new blood vessels.
- Targeting tyrosine kinase enzymes offers a strategy to inhibit cancer progression.
- Moroccan flora represents an underexplored source of potential anticancer agents.
Purpose of the Study:
- To investigate the anticancer potential of Moroccan plants.
- To identify phytocompounds with inhibitory activity against cancer-related targets.
Main Methods:
- Computational methods including receptor-ligand docking and virtual screening were employed.
- Phytocompounds were screened for binding affinity to EGFR and VEGFR2 receptors.
- In silico pharmacokinetic (ADMET) and molecular dynamics analyses were performed.
Main Results:
- Three active compounds were identified in Ajuga iva L.: catechin, 4-O-glucoside ferulic acid, and 3-glucoside resveratrol.
- These compounds demonstrated potential for inhibiting cancer-related targets.
- Ajuga iva L. showed significant potential for cancer inhibition.
Conclusions:
- Ajuga iva L. is a promising source of novel anticancer compounds.
- Further research is needed to validate these findings and develop new cancer therapies.
- Traditional medicinal plants offer a valuable resource for drug discovery.
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