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Volume 218, 2019
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Automatised pharmacophoric deconvolution of plant extracts – application to Cinchona bark crude extract

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Abstract

We present a development of the “Plasmodesma” dereplication method [Margueritte et al., Magn. Reson. Chem., 2018, 56, 469]. This method is based on the automatic acquisition of a standard set of NMR experiments from a medium sized set of samples differing by their bioactivity. From this raw data, an analysis pipeline is run and the data is analysed by leveraging machine learning approaches in order to extract the spectral fingerprints of the active compounds. The optimal conditions for the analysis are determined and tested on two different systems, a synthetic sample where a single active molecule is to be isolated and characterized, and a complex bioactive matrix with synergetic interactions between the components. The method allows the identification of the active compounds and performs a pharmacophoric deconvolution. The program is freely available on the Internet, with an interactive visualisation of the statistical analysis, at https://plasmodesma.igbmc.science.

Graphical abstract: Automatised pharmacophoric deconvolution of plant extracts – application to Cinchona bark crude extract

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Submitted
17 Dec 2018
Accepted
24 Jan 2019
First published
25 Jan 2019

Faraday Discuss., 2019,218, 441-458
Article type
Paper

Automatised pharmacophoric deconvolution of plant extracts – application to Cinchona bark crude extract

L. Margueritte, L. Duciel, M. Bourjot, C. Vonthron-Sénécheau and M. Delsuc, Faraday Discuss., 2019, 218, 441
DOI: 10.1039/C8FD00242H

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