Feature-Based Molecular Networking for Metabolite Annotation.
Sign Up to like & getrecommendations! Published in 2020 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-0239-3_13
Abstract: The Global Natural Product Social Molecular Networking (GNPS) platform leverages tandem mass spectrometry (MS/MS) data for annotation of compounds. Molecular networks aid in the visualization of the chemical space within a metabolomics experiment. Recently, molecular… read more here.
Keywords: feature; annotation; based molecular; feature based ... See more keywords
Comprehensive TCM molecular networking based on MS/MS in silico spectra with integration of virtual screening and affinity MS screening for discovering functional ligands from natural herbs
Sign Up to like & getrecommendations! Published in 2019 at "Analytical and Bioanalytical Chemistry"
DOI: 10.1007/s00216-019-01962-4
Abstract: AbstractAccessing the rich source of compounds from natural herbs for use in the pharmaceutical industry using conventional bioassay-based screening platforms has low efficiency and is cost-prohibitive. In this study, we developed a new method involving… read more here.
Keywords: virtual screening; affinity; natural herbs; screening ... See more keywords
Molecular networking uncovers steroidal saponins of Paris tengchongensis.
Sign Up to like & getrecommendations! Published in 2020 at "Fitoterapia"
DOI: 10.1016/j.fitote.2020.104629
Abstract: Based on a method combining the LC-MS/MS molecular networking strategy with the conventional means of phytochemical research, the chemical constituents and the availability of Paris tengchongensis, a new species found in 2017 from Yunnan Province,… read more here.
Keywords: uncovers steroidal; paris tengchongensis; networking; molecular networking ... See more keywords
Acetylcholinesterase‐inhibitory activity of Iranian plants: Combined HPLC/bioassay‐guided fractionation, molecular networking and docking strategies for the dereplication of active compounds
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Pharmaceutical and Biomedical Analysis"
DOI: 10.1016/j.jpba.2018.06.026
Abstract: HIGHLIGHTSPrangos ferulacea was the most active plant against the acetylcholinesterase enzyme.Metabolites were analyzed by bioassay‐guided fractionation and molecular networking.Phytochemical analysis of the active extract led to the identification of 17 compounds.Flavonoids showed a high affinity… read more here.
Keywords: guided fractionation; bioassay guided; fractionation molecular; molecular networking ... See more keywords
Investigation of the chemical compounds in Pheretima aspergillum (E. Perrier) using a combination of mass spectral molecular networking and unsupervised substructure annotation topic modeling together with in silico fragmentation prediction.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of pharmaceutical and biomedical analysis"
DOI: 10.1016/j.jpba.2020.113197
Abstract: Untargeted mass spectrometry analysis is one of the most challenging and meaningful steps in the rapid structural elucidation of the highly complex and diverse constituents of traditional Chinese medicine. Specifically, it is a laborious and… read more here.
Keywords: mass; pheretima aspergillum; mass spectral; molecular networking ... See more keywords
Combination of UHPLC-MS/MS-molecular networking approach and FTICR-MS for the metabolic profiling of Saccharomyces cerevisiae.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of pharmaceutical and biomedical analysis"
DOI: 10.1016/j.jpba.2020.113857
Abstract: Natural products are a reliable source of bioactive molecules and represent an industrial and pharmaceutical stake. Indeed, the model yeast species Saccharomyces cerevisiae is a well-known eukaryotic organism largely used as a biotechnological tool, but… read more here.
Keywords: saccharomyces cerevisiae; cartography; combination uhplc; networking approach ... See more keywords
In vivo and in vitro α-amanitin metabolism studies using molecular networking.
Sign Up to like & getrecommendations! Published in 2021 at "Toxicology letters"
DOI: 10.1016/j.toxlet.2021.04.006
Abstract: Amanitin poisonings are among the most life-threatening mushroom poisonings, and are mainly caused by the genus Amanita. Hepatotoxicity is the hallmark of amanitins, powerful toxins contained in these mushrooms, and can require liver transplant. Among… read more here.
Keywords: metabolism; molecular networking; amanitin metabolism; using molecular ... See more keywords
Tandem Mass Spectrometry Molecular Networking as a Powerful and Efficient Tool for Drug Metabolism Studies.
Sign Up to like & getrecommendations! Published in 2022 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c04925
Abstract: Molecular networking (MN) has become a popular data analysis method for untargeted mass spectrometry (MS)/MS-based metabolomics. Recently, MN has been suggested as a powerful tool for drug metabolite identification, but its effectiveness for drug metabolism… read more here.
Keywords: metabolism; mass spectrometry; tool drug; molecular networking ... See more keywords
MeRgeION: a Multifunctional R Pipeline for Small Molecule LC-MS/MS Data Processing, Searching, and Organizing.
Sign Up to like & getrecommendations! Published in 2023 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.2c04343
Abstract: Small molecule structure elucidation using tandem mass spectrometry (MS/MS) plays a crucial role in life science, bioanalytical, and pharmaceutical research. There is a pressing need for increased throughput of compound identification and transformation of historical… read more here.
Keywords: mergeion; small molecule; mergeion multifunctional; molecular networking ... See more keywords
Discovery of N-Acyl Amino Acids and Novel Related N-, O-Acyl Lipids by Integrating Molecular Networking and an Extended In Silico Spectral Library.
Sign Up to like & getrecommendations! Published in 2023 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.2c04822
Abstract: Research on novel bioactive lipids has garnered increasing interest. Although lipids can be identified by searching mass spectral libraries, the discovery of novel lipids remains challenging as the query spectra of such lipids are not… read more here.
Keywords: spectral library; acyl lipids; extended silico; molecular networking ... See more keywords
MZmine 2 Data-Preprocessing To Enhance Molecular Networking Reliability.
Sign Up to like & getrecommendations! Published in 2017 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.7b01563
Abstract: Molecular networking is becoming more and more popular into the metabolomic community to organize tandem mass spectrometry (MS2) data. Even though this approach allows the treatment and comparison of large data sets, several drawbacks related… read more here.
Keywords: mzmine data; data preprocessing; networking; molecular networking ... See more keywords