MS/MS-based molecular networking: an efficient approach for natural products Dereplication

GF Qin, X Zhang, F Zhu, ZQ Huo, QQ Yao, Q Feng… - Molecules, 2022 - mdpi.com
Natural products (NPs) have historically played a primary role in the discovery of small-
molecule drugs. However, due to the advent of other methodologies and the drawbacks of …

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication

PM Allard, T Péresse, J Bisson, K Gindro… - Analytical …, 2016 - ACS Publications
Dereplication represents a key step for rapidly identifying known secondary metabolites in
complex biological matrices. In this context, liquid-chromatography coupled to high …

Natural products targeting strategies involving molecular networking: different manners, one goal

AEF Ramos, L Evanno, E Poupon, P Champy… - Natural product …, 2019 - pubs.rsc.org
Covering: up to 2019 Landmark advances in bioinformatics tools have recently enhanced
the field of natural products research, putting today's natural product chemists in the …

Database for rapid dereplication of known natural products using data from MS and fast NMR experiments

CL Zani, AR Carroll - Journal of natural products, 2017 - ACS Publications
The discovery of novel and/or new bioactive natural products from biota sources is often
confounded by the reisolation of known natural products. Dereplication strategies that …

Recent advances and new strategies in the NMR-based identification of natural products

M Halabalaki, K Vougogiannopoulou, E Mikros… - Current opinion in …, 2014 - Elsevier
Highlights•Natural products are advancing a dynamic comeback in drug
discovery.•Advances in NMR play a vital role in the identification of natural products.• …

Bioactivity-based molecular networking for the discovery of drug leads in natural product bioassay-guided fractionation

LF Nothias, M Nothias-Esposito… - Journal of natural …, 2018 - ACS Publications
It is a common problem in natural product therapeutic lead discovery programs that despite
good bioassay results in the initial extract, the active compound (s) may not be isolated …

Strategies for dereplication of natural compounds using high-resolution tandem mass spectrometry

T Kind, O Fiehn - Phytochemistry letters, 2017 - Elsevier
Complete structural elucidation of natural products is commonly performed by nuclear
magnetic resonance spectroscopy (NMR), but annotating compounds to most likely …

Accelerated dereplication of natural products, supported by reference libraries

J Bitzer, B Köpcke, M Stadler, V Hellwig, YM Ju, S Seip… - Chimia, 2007 - ojs.chimia.ch
Natural products are an indispensable source for drug discovery. The major challenge for
exploiting this evolutionary optimized pool of potential lead structures is the fast and reliable …

Dereplication of fungal metabolites by NMR-based compound networking using MADByTE

L Flores-Bocanegra, ZY Al Subeh… - Journal of natural …, 2022 - ACS Publications
Strategies for natural product dereplication are continually evolving, essentially in lock step
with advances in MS and NMR techniques. MADByTE is a new platform designed to identify …

Current status and prospects of computational resources for natural product dereplication: a review

A Mohamed, CH Nguyen… - Briefings in …, 2016 - academic.oup.com
Research in natural products has always enhanced drug discovery by providing new and
unique chemical compounds. However, recently, drug discovery from natural products is …