title: Prediction of anti-plasmodial activity of Artemisia annua extracts: application of 1H NMR spectroscopy and chemometrics.
abstract: We describe the application of 1H NMR spectroscopy and chemometrics to the analysis of extracts of Artemisia annua. This approach allowed the discrimination of samples from different sources, and to classify them according to anti-plasmodial activity without prior knowledge of this activity. The use of partial least squares analysis allowed the prediction of actual values for anti-plasmodial activities for independent samples not used in producing the models. The models were constructed using approximately 70% of the samples, with 30% used as a validation set for which predictions were made. Models generally explained >90% of the variance, R(2) in the model, and had a predictive ability, Q(2) of >0.8. This approach was also able to correlate 1H NMR spectra with cytotoxicity (R2=0.9, Q2=0.8). This work demonstrates the potential of NMR spectroscopy and chemometrics for the development of predictive models of anti-plasmodial activity.
authors.affiliation: SCYNEXIS Europe Ltd., Fyfield Business and Research Park, Fyfield Road, Ongar, Essex CM5 0GS, UK. nigel.bailey@scynexis.com
authors.forename: Nigel J C
authors.initials: NJ
authors.lastname: Bailey
authors.forename: Yulan
authors.initials: Y
authors.lastname: Wang
authors.forename: Julia
authors.initials: J
authors.lastname: Sampson
authors.forename: Wendy
authors.initials: W
authors.lastname: Davis
authors.forename: Ian
authors.initials: I
authors.lastname: Whitcombe
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Hylands
authors.forename: Simon L
authors.initials: SL
authors.lastname: Croft
authors.forename: Elaine
authors.initials: E
authors.lastname: Holmes
mesh_terms: D000818:Animals; D000981:Antiprotozoal Agents / Q000302:isolation & purification / Q000494:pharmacology / Q000633:toxicity; D031172:Artemisia annua / Q000737:chemistry*; D037621:Artemisinins / Q000302:isolation & purification / Q000494:pharmacology / Q000633:toxicity; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D010936:Plant Extracts / Q000302:isolation & purification / Q000494:pharmacology / Q000633:toxicity; D010963:Plasmodium falciparum / Q000187:drug effects*; D011237:Predictive Value of Tests; D012717:Sesquiterpenes / Q000302:isolation & purification / Q000494:pharmacology / Q000633:toxicity
chemical_list: D000981:Antiprotozoal Agents; D037621:Artemisinins; D010936:Plant Extracts; D012717:Sesquiterpenes; C031327:artemisinin