In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach

Abstract

BackgroundLepidium meyenii Walpers (maca) is an herb known as a traditional nutritional supplement and widely used in Peru, North America, and Europe to enhance human fertility and treat osteoporosis. The secondary metabolites of maca, namely, maca alkaloids, macaenes, and macamides, are bioactive compounds, but their targets are undefined.MethodsThe pharmacophore-based PharmaDB targets database screening joint the ligand shape similarity-based WEGA validation approach is proposed to predict the targets of these unique constituents and was performed using Discovery Studio 4.5 and PharmaDB. A compounds–targets–diseases network was established using Cytoscape 3.2. These suitable targets and their genes were calculated and analyzed using ingenuity pathway analysis and GeneMANIA.ResultsCertain targets were identified in osteoporosis (8 targets), prostate cancer (9 targets), and kidney diseases (11 targets). This was the first study to identify the targets of these bioactive compounds in maca for cardiovascular diseases (29 targets). The compound with the most targets (46) was an amide alkaloid (MA-24).ConclusionIn silico target fishing identified maca’s traditional effects on treatment and prevention of osteoporosis, prostate cancer, and kidney diseases, and its potential function of treating cardiovascular diseases, as the most important of this herb’s possible activities.Electronic supplementary materialThe online version of this article (doi:10.1186/s13020-016-0112-y) contains supplementary material, which is available to authorized users.

Neuraminidase Inhibitory Activity and Constituent Characterization of Fagopyrum dibotrys

“…UHPLC-Q-Exactive Orbitrap high resolution mass spectrometry (HRMS) can rapidly detect hundreds of components in complex compound mixtures from plants with short running times [9]. Similarly, molecular docking is a reliable and efficient tool for discovering or designing novel drugs used to screen biological chemical compounds [10,11,12,13]. In the present work (see Figure 1 for a flowchart of the protocol used), four F. dibotrys extracts (ethyl acetate (EA), petroleum ether (P), ethanol (E), and water (W)) were explored in a neuraminidase (NA) activity assay, with the components of the best extract being further identified by UHPLC-Q-Exactive Orbitrap HRMS.…”

Anti‐Inflammatory Effect of Novel 7‐Substituted Coumarin Derivatives through Inhibition of NF‐κB Signaling Pathway

“…Computer-aided simulation on the construction of a pharmacophore model based on the function of the active ligand-building pharmacophore model and receptor-ligand crystal complex can shorten experiments remarkably. [13] For this research, we used reverse virtual screening to validate that coumarin derivative 2d had a good binding relationship with NF-κB p65 (PDB 1MY5) [14] (Figure 3). Thus, NF-κB was considered as a possible target of 2d.…”

CAPACIDAD ANTIOXIDANTE in vitro Y EFECTO HIPOGLUCEMIANTE DE LA MACA NEGRA (Lepidium meyenii) PREPARADA TRADICIONALMENTE

“…Los polifenoles por ser excelentes dadores de electrones o hidrógenos con la formación de radicales intermedios relativamente estables es encontrado en los compuestos que contienen capacidad antioxidante; además de estar relacionado con la capacidad de quelar metales. Sin embargo, los alcaloides, especialmente macamidas y macaenas, que son los principales constituyentes funcionales de la maca, también podrían estar relacionados con esta propiedad ya que se les ha relacionado con el tratamiento o prevención de la osteoporosis, cáncer de próstata y enfermedades del riñón, o su función potencial en el tratamiento de enfermedades cardiovasculares 19 .…”

“…En el 2013, Gonzales et al 27 también reportaron un efecto hipoglucemiante de la maca negra GLUCOSA mg / ml GLUCEMIA STZ+Agua STZ+Maca estreptozotocina en ratones. Esta propiedad podría estar explicada en el trabajo reciente de Yin et al 19 en el 2016, donde encontraron que algunos componentes de la maca, alcaloides y macaínas, tienen una actividad inhibitoria de enzima convertidora de angiotensina I, pudiendo funcionar potenciando la reducción del azúcar en la sangre como los antidiabéticos orales e insulina, aunque sus mecanismos aún se desconocen.…”