1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues.

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1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues. / Grienke, Ulrike; Foster, Paul; Zwirchmayr, Julia; Tahir, Ammar; Rollinger, Judith M; Mikros, Emmanuel.

In: Scientific Reports, Vol. 9, 11113, 31.07.2019.

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Grienke, Ulrike ; Foster, Paul ; Zwirchmayr, Julia ; Tahir, Ammar ; Rollinger, Judith M ; Mikros, Emmanuel. / 1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues. In: Scientific Reports. 2019 ; Vol. 9.

Bibtex

@article{72e652b2803f41a6bdf60384040eba7f,
title = "1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues.",
abstract = "Chemometric methods and correlation of spectroscopic or spectrometric data with bioactivity results are known to improve dereplication in classical bio-guided isolation approaches. However, in drug discovery from natural sources the isolation of bioactive constituents from a crude extract containing close structural analogues remains a significant challenge. This study is a 1H NMR-MS workflow named ELINA (Eliciting Nature{\textquoteright}s Activities) which is based on statistical heterocovariance analysis (HetCA) of 1H NMR spectra detecting chemical features that are positively (“hot”) or negatively (“cold”) correlated with bioactivity prior to any isolation. ELINA is exemplified in the discovery of steroid sulfatase (STS) inhibiting lanostane triterpenes (LTTs) from a complex extract of the polypore fungus Fomitopsis pinicola.",
author = "Ulrike Grienke and Paul Foster and Julia Zwirchmayr and Ammar Tahir and Rollinger, {Judith M} and Emmanuel Mikros",
year = "2019",
month = jul,
day = "31",
doi = "10.1038/s41598-019-47434-8",
language = "English",
volume = "9",
journal = "Scientific Reports",
issn = "2045-2322",
publisher = "Nature Publishing Group",

}

RIS

TY - JOUR

T1 - 1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues.

AU - Grienke, Ulrike

AU - Foster, Paul

AU - Zwirchmayr, Julia

AU - Tahir, Ammar

AU - Rollinger, Judith M

AU - Mikros, Emmanuel

PY - 2019/7/31

Y1 - 2019/7/31

N2 - Chemometric methods and correlation of spectroscopic or spectrometric data with bioactivity results are known to improve dereplication in classical bio-guided isolation approaches. However, in drug discovery from natural sources the isolation of bioactive constituents from a crude extract containing close structural analogues remains a significant challenge. This study is a 1H NMR-MS workflow named ELINA (Eliciting Nature’s Activities) which is based on statistical heterocovariance analysis (HetCA) of 1H NMR spectra detecting chemical features that are positively (“hot”) or negatively (“cold”) correlated with bioactivity prior to any isolation. ELINA is exemplified in the discovery of steroid sulfatase (STS) inhibiting lanostane triterpenes (LTTs) from a complex extract of the polypore fungus Fomitopsis pinicola.

AB - Chemometric methods and correlation of spectroscopic or spectrometric data with bioactivity results are known to improve dereplication in classical bio-guided isolation approaches. However, in drug discovery from natural sources the isolation of bioactive constituents from a crude extract containing close structural analogues remains a significant challenge. This study is a 1H NMR-MS workflow named ELINA (Eliciting Nature’s Activities) which is based on statistical heterocovariance analysis (HetCA) of 1H NMR spectra detecting chemical features that are positively (“hot”) or negatively (“cold”) correlated with bioactivity prior to any isolation. ELINA is exemplified in the discovery of steroid sulfatase (STS) inhibiting lanostane triterpenes (LTTs) from a complex extract of the polypore fungus Fomitopsis pinicola.

UR - http://www.scopus.com/inward/record.url?scp=85070936208&partnerID=8YFLogxK

U2 - 10.1038/s41598-019-47434-8

DO - 10.1038/s41598-019-47434-8

M3 - Article

C2 - 31366964

VL - 9

JO - Scientific Reports

JF - Scientific Reports

SN - 2045-2322

M1 - 11113

ER -