Exploring Moroccan Medicinal Plants for Anticancer Therapy Development Through In Silico Studies

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.