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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

Network images for the interaction of targets related to four disease categories fished by profiling (a prostate cancer; b kidney diseases; c osteoporosis; d cardiovascular diseases)
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Fig5: Network images for the interaction of targets related to four disease categories fished by profiling (a prostate cancer; b kidney diseases; c osteoporosis; d cardiovascular diseases)

Mentions: All the gene interactions of these targets were analyzed using GeneMANIA (Fig. 5; Additional file 3). Epidemiological studies have found that consumption of maca could reduce the risk of prostate cancer, which might be associated with aromatic glucosinolate content [7, 8]. Animal experiments in mice [43] and rats [7, 44, 45] showed that maca reduced TE level in a dose-dependent manner and induced prostatic hyperplasia. Red maca aqueous extracts can also reduce ventral prostate size in normal and TE-treated rats [7].Fig. 5


In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach
Network images for the interaction of targets related to four disease categories fished by profiling (a prostate cancer; b kidney diseases; c osteoporosis; d cardiovascular diseases)
© Copyright Policy - OpenAccess
Related In: Results  -  Collection

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

Fig5: Network images for the interaction of targets related to four disease categories fished by profiling (a prostate cancer; b kidney diseases; c osteoporosis; d cardiovascular diseases)
Mentions: All the gene interactions of these targets were analyzed using GeneMANIA (Fig. 5; Additional file 3). Epidemiological studies have found that consumption of maca could reduce the risk of prostate cancer, which might be associated with aromatic glucosinolate content [7, 8]. Animal experiments in mice [43] and rats [7, 44, 45] showed that maca reduced TE level in a dose-dependent manner and induced prostatic hyperplasia. Red maca aqueous extracts can also reduce ventral prostate size in normal and TE-treated rats [7].Fig. 5

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