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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Prediction of Anti-inflammatory Plants and Discovery of Their Biomarkers by Machine Learning Algorithms and Metabolomic Studies

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Chagas-Paula, Daniela Aparecida [1] ; Oliveira, Tiago Branquinho [1] ; Zhang, Tong [2] ; Edrada-Ebel, RuAngelie [2] ; Da Costa, Fernando Batista [1]
Total Authors: 5
[1] Univ Sao Paulo, Sch Pharmaceut Sci Ribeirao Preto, Lab Pharmacognosy, AsterBioChem Res Team, BR-14040903 Ribeirao Preto, SP - Brazil
[2] Univ Strathclyde, Strathclyde Inst Pharm & Biomed Sci, Glasgow, Lanark - Scotland
Total Affiliations: 2
Document type: Journal article
Source: Planta Medica; v. 81, n. 6, SI, p. 450-458, APR 2015.
Web of Science Citations: 16

Nonsteroidal anti-inflammatory drugs are the most used anti-inflammatory medicines in the world. Side effects still occur, however, and some inflammatory pathologies lack efficient treatment. Cyclooxygenase and lipoxygenase pathways are of utmost importance in inflammatory processes; therefore, novel inhibitors are currently needed for both of them. Dual inhibitors of cyclooxygenase-1 and 5-lipoxygenase are anti-inflammatory drugs with high efficacy and low side effects. In this work, 57 leaf extracts (EtOH-H2O 7:3, v/v) from Asteraceae species with in vitro dual inhibition of cyclooxygenase-1 and 5-lipoxygenase were analyzed by high-performance liquid chromatography-high-resolution-ORBITRAP-mass spectrometry analysis and subjected to in silico studies using machine learning algorithms. The data from all samples were processed by employing differential expression analysis software coupled to the Dictionary of Natural Products for dereplication studies. The 6052 chromatographic peaks (ESI positive and negative modes) of the extracts were selected by a genetic algorithm according to their respective anti-inflammatory properties; after this procedure, 1241 of them remained. A study using a decision tree classifier was carried out, and 11 compounds were determined to be biomarkers due to their anti-inflammatory potential. Finally, a model to predict new biologically active extracts from Asteraceae species using liquid chromatography-mass spectrometry information with no prior knowledge of their biological data was built using a multilayer perceptron (artificial neural networks) with the back-propagation algorithm using the biomarker data. As a result, a new and robust artificial neural network model for predicting the anti-inflammatory activity of natural compounds was obtained, resulting in a high percentage of correct predictions (81%), high precision (100%) for dual inhibition, and low error values (mean absolute error=0.3), as also shown in the validation test. Thus, the biomarkers of the Asteraceae extracts were statistically correlated with their anti-inflammatory activities and can therefore be useful to predict new anti-inflammatory extracts and their anti-inflammatory compounds using only liquid chromatography-mass spectrometry data. (AU)

FAPESP's process: 10/51454-3 - Morphoanatomical, metabolomic and molecular studies as subsidies to the systematic of Asteraceae species and access to their pharmacological potential
Grantee:Beatriz Appezzato da Glória
Support type: Research Projects - Thematic Grants
FAPESP's process: 10/10940-2 - Metabolomic studies of Asteraceae by LC-UV-MS, "in vitro" evaluation of the anti-inflammatory potential and their correlation by "in silico" methods
Grantee:Daniela Aparecida Chagas de Paula
Support type: Scholarships in Brazil - Doctorate