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

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ABSTRACT

Background: Lepidium 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.

Methods: The 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.

Results: Certain 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).

Conclusion: In 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 material: The online version of this article (doi:10.1186/s13020-016-0112-y) contains supplementary material, which is available to authorized users.

No MeSH data available.


Related in: MedlinePlus

The major pharmacologic network of maca. Hexagon, compounds; circle, targets (red: osteoporosis; light blue: kidney diseases; deep blue: prostate cancer)
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Fig3: The major pharmacologic network of maca. Hexagon, compounds; circle, targets (red: osteoporosis; light blue: kidney diseases; deep blue: prostate cancer)

Mentions: An array of well-defined in-house structure and ligand-based pharmacophore models was selected from PharmaDB. For the profiling results, all biological functions of hit targets were annotated from TTD and DrugBank. The identified targets had variable pharmacologic usages, such as the treatment of osteoporosis (8 targets), prostate disease (9 targets), and kidney disease (11 targets). Some targets were related to cardiovascular diseases (CVD), such as hypertension, myocardial infarction, ischemic heart disease, and dyslipidemia (29 targets). Figure 3 and Table 3 provides an overview of the selected targets in the four categories of disease mentioned above. A total of 125 targets were mapped, and the IPA analysis indicated that 107 of them have been used to make drugs. The druggable list is presented in Additional file 1.Fig. 3


In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach
The major pharmacologic network of maca. Hexagon, compounds; circle, targets (red: osteoporosis; light blue: kidney diseases; deep blue: prostate cancer)
© Copyright Policy - OpenAccess
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC5037646&req=5

Fig3: The major pharmacologic network of maca. Hexagon, compounds; circle, targets (red: osteoporosis; light blue: kidney diseases; deep blue: prostate cancer)
Mentions: An array of well-defined in-house structure and ligand-based pharmacophore models was selected from PharmaDB. For the profiling results, all biological functions of hit targets were annotated from TTD and DrugBank. The identified targets had variable pharmacologic usages, such as the treatment of osteoporosis (8 targets), prostate disease (9 targets), and kidney disease (11 targets). Some targets were related to cardiovascular diseases (CVD), such as hypertension, myocardial infarction, ischemic heart disease, and dyslipidemia (29 targets). Figure 3 and Table 3 provides an overview of the selected targets in the four categories of disease mentioned above. A total of 125 targets were mapped, and the IPA analysis indicated that 107 of them have been used to make drugs. The druggable list is presented in Additional file 1.Fig. 3

View Article: PubMed Central - PubMed

ABSTRACT

Background: Lepidium 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.

Methods: The 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.

Results: Certain 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).

Conclusion: In 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 material: The online version of this article (doi:10.1186/s13020-016-0112-y) contains supplementary material, which is available to authorized users.

No MeSH data available.


Related in: MedlinePlus