Recent advances in mass spectrometry-based computational metabolomics

TMD Ebbels, JJJ van der Hooft, H Chatelaine… - Current opinion in …, 2023 - Elsevier
The computational metabolomics field brings together computer scientists, bioinformaticians,
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …

The changing metabolic landscape of bile acids–keys to metabolism and immune regulation

I Mohanty, C Allaband, H Mannochio-Russo… - Nature reviews …, 2024 - nature.com
Bile acids regulate nutrient absorption and mitochondrial function, they establish and
maintain gut microbial community composition and mediate inflammation, and they serve as …

Localized cardiac small molecule trajectories and persistent chemical sequelae in experimental Chagas disease

Z Liu, R Ulrich vonBargen, AL Kendricks… - Nature …, 2023 - nature.com
Post-infectious conditions present major health burdens but remain poorly understood. In
Chagas disease (CD), caused by Trypanosoma cruzi parasites, antiparasitic agents that …

Open and reusable annotated mass spectrometry dataset of a chemodiverse collection of 1,600 plant extracts

PM Allard, A Gaudry, LM Quirós-Guerrero, A Rutz… - …, 2023 - academic.oup.com
As privileged structures, natural products often display potent biological activities. However,
the discovery of novel bioactive scaffolds is often hampered by the chemical complexity of …

The underappreciated diversity of bile acid modifications

I Mohanty, H Mannochio-Russo, JV Schweer… - Cell, 2024 - cell.com
The repertoire of modifications to bile acids and related steroidal lipids by host and microbial
metabolism remains incompletely characterized. To address this knowledge gap, we …

Software and computational tools for LC-MS-based epilipidomics: Challenges and solutions

T Damiani, S Bonciarelli, GG Thallinger… - Analytical …, 2023 - ACS Publications
Lipids play a crucial role in cellular structure and functions, including cell signaling,
membrane plasticity, and trafficking. Alterations of the lipid composition in cells, tissues, or …

Anticholinesterase Activity of Budmunchiamine Alkaloids Revealed by Comparative Chemical Profiling of Two Albizia spp., Molecular Docking and Dynamic Studies

ME Hussein, OG Mohamed, AM El-Fishawy… - Plants, 2022 - mdpi.com
Alzheimer's disease remains a global health challenge and an unmet need requiring
innovative approaches to discover new drugs. The current study aimed to investigate the …

Exposomic biomonitoring of polyphenols by non-targeted analysis and suspect screening

I Oesterle, M Pristner, S Berger, M Wang… - Analytical …, 2023 - ACS Publications
Polyphenols, prevalent in plants and fungi, are investigated intensively in nutritional and
clinical settings because of their beneficial bioactive properties. Due to their complexity …

Qualitative metabolomics-based characterization of a phenolic UDP-xylosyltransferase with a broad substrate spectrum from Lentinus brumalis

E Jeong, W Kim, S Son, S Yang… - Proceedings of the …, 2023 - National Acad Sciences
Wood-decaying fungi are the major decomposers of plant litter. Heavy sequencing efforts on
genomes of wood-decaying fungi have recently been made due to the interest in their …

A sample-centric and knowledge-driven computational framework for natural products drug discovery

A Gaudry, M Pagni, F Mehl, S Moretti… - 2024 - ACS Publications
A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug
Discovery | ACS Central Science ACS ACS Publications C&EN CAS Find my institution Log In …