Lepidium meyenii (Maca) Roots: UPLC-HRMS, Molecular Docking, and Molecular Dynamics

Area of Science:

• Pharmacology and Phytochemistry
• Natural Product Chemistry
• Cardiovascular Research

Background:

• Lepidium meyenii (Maca) is a popular health supplement with known medicinal properties.
• Limited research exists on Maca's antihypertensive effects and the chemical basis for its bioactivity.
• Understanding the link between Maca's constituents and its blood pressure-lowering potential is crucial.

Purpose of the Study:

• To investigate the antihypertensive and antioxidant activities of Maca root extracts.
• To identify the specific chemical constituents responsible for these activities.
• To explore the molecular interactions of these constituents with target enzymes (ACE and renin) using computational methods.

Main Methods:

• Extraction of Maca roots using various solvents (aqueous, methanol, 50% methanol, methylene chloride).
• In vitro assays to evaluate antihypertensive (renin and ACE inhibition) and antioxidant activities.
• Ultrahigh-performance liquid chromatography/high-resolution mass spectrometry (UPLC/HRMS) for metabolite identification.
• Molecular docking, molecular dynamics, and MMPBSA simulations to assess binding affinities and interactions.
• Computational ADMET studies for pharmacokinetic and toxicological profiling.

Main Results:

• The methanolic extract demonstrated the highest ACE and renin inhibitory activities and superior antioxidant capacity.
• 120 metabolites were identified, including alkylamides, alkaloids, glucosinolates, and organic acids.
• Specific compounds like glucotropaeolin, β-carboline alkaloids, succinic acid, and 2,4-dihydroxy-3,5-cyclopentyl dienoic acid showed high affinity for ACE.
• Macamides exhibited the greatest binding affinity for renin.
• Computational studies confirmed binding interactions and predicted favorable pharmacokinetic and toxicological profiles.

Conclusions:

• Maca root possesses significant antihypertensive potential attributed to its diverse chemical constituents.
• Specific compounds within Maca demonstrate strong inhibitory effects against ACE and renin.
• Maca root is a promising candidate for development into an antihypertensive therapeutic agent.
• Further in vivo and clinical studies are warranted to validate these findings.