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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.

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'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.

SUBMITTER: Grienke U

PROVIDER: S-EPMC6668471 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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

Grienke Ulrike U Foster Paul A PA Zwirchmayr Julia J Tahir Ammar A Rollinger Judith M JM Mikros Emmanuel E

Scientific reports 20190731 1

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 <sup>1</sup>H NMR-MS workflow named ELINA (Eliciting Nature's Activities) which is based on statistical heterocovariance an ...[more]

PMID: 31366964

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Project description:Research of natural products from traditionally used medicinal plants to fight against the human ailments is fetching attention of researchers worldwide. Bidens pilosa Linn. var. Radiata (Asteraceae) is well known for its folkloric medicinal use against various diseases from many decades. Mizoram, North East India, has high plant diversity and the use of this plant as herbal medicine is deep rooted in the local tribes. The present study was executed to understand the pharmacological potential of B. pilosa leaves extract.The antimicrobial potential was determined using agar well diffusion and broth microdilution method against bacterial and yeast pathogens. Cytotoxicity was evaluated using MTT and apoptotic DNA fragmentation assays. Further, the antioxidant ability of the extract was analysed using DPPH and ABTS free radical scavenging assay. Mosquitocidal activity was evaluated against third in-star larvae of C. quinquefasciatus using dose response and time response larvicidal bioassay. Additionally, the major phenolic and volatile compounds were determined using UHPLC-QqQLIT-MS/MS and GC/MS respectively.We found that the extract showed highest antimicrobial activity against E. coli (MIC 80 ?g/mL and IC50 110.04 ?g/mL) and showed significant cytotoxicity against human epidermoid carcinoma (KB-3-1) cells with IC50 values of 99.56 ?g/mL among the tested cancer cell lines. The IC50 values for scavenging DPPH and ABTS was 80.45 ?g/mL and 171.6 ?g/mL respectively. The extract also showed the high phenolics (72 ?g GAE/mg extract) and flavonoids (123.3 ?g Quercetin /mg extract). Lastly, five bioactive and six volatile compounds were detected using UHPLC-QqQLIT-MS/MS and GC-MS respectively which may be responsible for the plant's bioactivities. An anticancerous compound, Paclitaxel was detected and quantified for the first time from B. pilosa leaves extract, which further showed the anticancerous potential of the tested extract.On the basis of the present investigation, we propose that the leaf extract of B. pilosa might be a good candidate for the search of efficient environment friendly natural bioactive agent and pharmaceutically important compounds.

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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.

Publications

<sup>1</sup>H 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.

Publications

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

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

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