Multi-Target Mechanisms of Moroccan Aphrodisiac Plants: An Integrative Computational and Phytochemical Investigation
Abstract
This integrative study investigates predicted multi-target mechanisms of Moroccan medicinal plants traditionally used as aphrodisiacs by combining ethnopharmacology, phytochemistry, molecular docking, ADMET filtering, molecular dynamics (MD), and MM/GBSA analyses. A rigorous review identified 33 pharmacologically validated species (20 families) and curated 94 phytochemicals selected according to reported abundance, recurrence in phytochemical studies, and relevance to documented sexual-health bioactivities. Docking against PDE5, androgen receptor (AR), estrogen receptor-alpha (ERα), and aromatase highlighted top-scoring representatives: lutein (PDE5, -10.6 kcal/mol), baicalein (AR, -9.5 kcal/mol), liquiritigenin (ERα, -9.2 kcal/mol), and procyanidins/diosgenin (aromatase, -9.7 kcal/mol). The best-ranked ligand for each protein was examined to describe interaction fingerprints involving hydrogen-bond anchoring, hydrophobic packing, and π-mediated stabilization. Because docking scores alone are insufficient to infer biological activity, the two endocrine hits with favorable docking and acceptable developability profiles, liquiritigenin-ERα and baicalein-AR, were further evaluated by 200 ns MD simulations and MM/GBSA calculations using 100 snapshots from the equilibrated 175-200 ns window. These analyses supported time-dependent complex stability and favorable predicted binding free energies. SwissADME and ADMET-AI profiling indicated that many candidates occupy a drug-like…
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