2022
DOI: 10.1021/acsomega.2c01342
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Lepidium meyenii (Maca) Roots: UPLC-HRMS, Molecular Docking, and Molecular Dynamics

Abstract: Lepidium meyenii or Maca is widely cultivated as a health care food supplement due to its nutritional and medicinal properties. Although there are a few in-depth studies evaluating Maca antihypertensive effects, the correlations between the chemical constituents and bioactivity of the plant have not been studied before. Thus, the roots were extracted using different solvents (aqueous, methanol, 50% methanol, and methylene chloride) and investigated for their antihypertensive and antioxidant activiti… Show more

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Cited by 17 publications
(13 citation statements)
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“…The main fragmentation of fatty acids included the loss of water and carbon dioxide molecules from the parent molecular ion. 39 Cluster E had two of the fatty acids as peaks 130 and 132 with [M − H] − at m/z 561.3253 and 537.3253, respectively. Due to their molecular ion masses and fragmentation patterns, which agreed with the previous literature, 40 compounds 130 and 132 were annotated as linoleic–oleic and palmitic–oleic acids, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…The main fragmentation of fatty acids included the loss of water and carbon dioxide molecules from the parent molecular ion. 39 Cluster E had two of the fatty acids as peaks 130 and 132 with [M − H] − at m/z 561.3253 and 537.3253, respectively. Due to their molecular ion masses and fragmentation patterns, which agreed with the previous literature, 40 compounds 130 and 132 were annotated as linoleic–oleic and palmitic–oleic acids, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…Many threatening pathophysiological conditions such as cardiovascular diseases are related to the accumulation of free radicals in the body. As the innate antioxidant defense system is inefficient, the dietary intake of antioxidants is essential [ 27 ]. As a result, the discovery and use of safe antioxidants derived from natural sources are required in the food and medical fields.…”
Section: Resultsmentioning
confidence: 99%
“…Then, the co‐crystalized ligands in the target protein are extracted and amino acid residues on the side and end chains of the protein are repaired. Next, hydrogen atoms and charges were added to the protein, and the protein was optimized for energy minimization to reduce the energy gradient and maximum number of iterations of 0.01 kcal (mol A) −1 and 1000 [27,28] …”
Section: Methodsmentioning
confidence: 99%
“…Next, hydrogen atoms and charges were added to the protein, and the protein was optimized for energy minimization to reduce the energy gradient and maximum number of iterations of 0.01 kcal (mol A) À 1 and 1000. [27,28] Finally, the ligand-based docking method was used to attach the ligand pair to the active site of the receptor protein, and the maximum output conformation number of the ligand was set to 20. At the same time, molecular docking simulation was started in the Surfle-Dock Geom module.…”
Section: Molecular Dockingmentioning
confidence: 99%