title: Metabolic profiling for studying chemotype variations in Withania somnifera (L.) Dunal fruits using GC-MS and NMR spectroscopy.
abstract: Withania somnifera (L.) Dunal (Solanaceae), commonly known as Ashwagandha, is one of the most valued Indian medicinal plant with several pharmaceutical and nutraceutical applications. Metabolic profiling was performed by GC-MS and NMR spectroscopy on the fruits obtained from four chemotypes of W. somnifera. A combination of (1)H NMR spectroscopy and GC-MS identified 82 chemically diverse metabolites consisting of organic acids, fatty acids, aliphatic and aromatic amino acids, polyols, sugars, sterols, tocopherols, phenolic acids and withanamides in the fruits of W. somnifera. The range of metabolites identified by GC-MS and NMR of W. somnifera fruits showed various known and unknown metabolites. The primary and secondary metabolites observed in this study represent MVA, DOXP, shikimic acid and phenylpropanoid biosynthetic metabolic pathways. Squalene and tocopherol have been rated as the most potent naturally occurring compounds with antioxidant properties. These compounds have been identified by us for the first time in the fruits of W. somnifera. Multivariate principal component analysis (PCA) on GC-MS and NMR data revealed clear distinctions in the primary and secondary metabolites among the chemotypes. The variation in the metabolite concentration among different chemotypes of the fruits of W. somnifera suggest that specific chemovars can be used to obtain substantial amounts of bioactive ingredients for use as potential pharmacological and nutraceuticals agents.
authors.affiliation: CSIR - National Botanical Research Institute, Rana Pratap Marg, Lucknow 226 001, UP, India.
authors.forename: Anil
authors.initials: A
authors.lastname: Bhatia
authors.forename: Santosh K
authors.initials: SK
authors.lastname: Bharti
authors.forename: Shri K
authors.initials: SK
authors.lastname: Tewari
authors.forename: Om P
authors.initials: OP
authors.lastname: Sidhu
authors.forename: Raja
authors.initials: R
authors.lastname: Roy
mesh_terms: D000438:Alcohols / Q000737:chemistry / Q000378:metabolism; D024322:Amino Acids, Aromatic / Q000737:chemistry / Q000378:metabolism; D002241:Carbohydrates / Q000737:chemistry; D004187:Disaccharides / Q000737:chemistry / Q000378:metabolism; D005227:Fatty Acids / Q000737:chemistry / Q000378:metabolism; D005638:Fruit / Q000737:chemistry* / Q000378:metabolism; D008401:Gas Chromatography-Mass Spectrometry; D062385:Hydroxybenzoates / Q000737:chemistry / Q000378:metabolism; D009682:Magnetic Resonance Spectroscopy; D025341:Principal Component Analysis; D013261:Sterols / Q000737:chemistry / Q000378:metabolism; D032341:Withania / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000438:Alcohols; D024322:Amino Acids, Aromatic; D002241:Carbohydrates; D004187:Disaccharides; D005227:Fatty Acids; D062385:Hydroxybenzoates; D013261:Sterols; C017616:phenolic acid
keywords: COSY; Fruit; GC–MS; HSQC; Metabolite profiling; NMITLI; NMR; NMR spectroscopy; New Millennium Indian Technology Leadership Initiative; PCA; Withania somnifera; correlated spectroscopy; gas chromatography–mass spectrometry; hetero nuclear single quantum correlation spectroscopy; nuclear magnetic resonance; principal component analysis