title: In silico profiling for secondary metabolites fromLepidium meyenii(maca) by the pharmacophore and ligand-shape-based joint approach.
abstract: BACKGROUND
  Lepidium meyeniiWalpers (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).
  
  
  CONCLUSIONS
  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.
authors.affiliation: Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences, Peking Union Medical College, 151 Malianwa N, Haidian District, Beijing, 100193 China ; Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine, Ministry of Education, Beijing, 100193 China.
authors.forename: Fan
authors.initials: F
authors.lastname: Yi
authors.affiliation: Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences, Peking Union Medical College, 151 Malianwa N, Haidian District, Beijing, 100193 China ; Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine, Ministry of Education, Beijing, 100193 China.
authors.forename: Xiao-Lei
authors.initials: XL
authors.lastname: Tan
authors.affiliation: Research Center for Drug Discovery, School of Pharmaceutical Sciences, Sun Yat-sen University, 132 East Circle at University City, Guangzhou, 510006 China.
authors.forename: Xin
authors.initials: X
authors.lastname: Yan
authors.affiliation: Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences, Peking Union Medical College, 151 Malianwa N, Haidian District, Beijing, 100193 China ; Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine, Ministry of Education, Beijing, 100193 China.
authors.forename: Hai-Bo
authors.initials: HB
authors.lastname: Liu