<i>Lepidium meyenii</i> (Maca) Roots: UPLC-HRMS, Molecular Docking, and Molecular Dynamics
Rana M. Ibrahim, Ghada F. Elmasry, Rana H. Refaey, Riham A. El‐Shiekh
Abstract
). Molecular dynamics simulations and MMPBSA were also carried out and confirmed the docking results. Additionally, the computational ADMET study predicted that the compounds attaining promising docking results had proper pharmacokinetics, drug-likeness characteristics, and safe toxicological profiles. Ultimately, our findings revealed that Maca roots could be considered a promising candidate as an antihypertensive drug.
Topics & Concepts
ChemistryAntioxidantDocking (animal)High-performance liquid chromatographyStereochemistryChromatographyOrganic chemistryNursingMedicineComputational Drug Discovery MethodsDrug-Induced Hepatotoxicity and ProtectionNatural Antidiabetic Agents Studies