Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study

Author:

Talavera Andújar BegoñaORCID,Aurich DagnyORCID,Aho Velma T. E.ORCID,Singh Randolph R.ORCID,Cheng TiejunORCID,Zaslavsky LeonidORCID,Bolton Evan E.ORCID,Mollenhauer Brit,Wilmes PaulORCID,Schymanski Emma L.ORCID

Abstract

AbstractParkinson’s disease (PD) is the second most prevalent neurodegenerative disease, with an increasing incidence in recent years due to the aging population. Genetic mutations alone only explain <10% of PD cases, while environmental factors, including small molecules, may play a significant role in PD. In the present work, 22 plasma (11 PD, 11 control) and 19 feces samples (10 PD, 9 control) were analyzed by non-target high-resolution mass spectrometry (NT-HRMS) coupled to two liquid chromatography (LC) methods (reversed-phase (RP) and hydrophilic interaction liquid chromatography (HILIC)). A cheminformatics workflow was optimized using open software (MS-DIAL and patRoon) and open databases (all public MSP-formatted spectral libraries for MS-DIAL, PubChemLite for Exposomics, and the LITMINEDNEURO list for patRoon). Furthermore, five disease-specific databases and three suspect lists (on PD and related disorders) were developed, using PubChem functionality to identifying relevant unknown chemicals. The results showed that non-target screening with the larger databases generally provided better results compared with smaller suspect lists. However, two suspect screening approaches with patRoon were also good options to study specific chemicals in PD. The combination of chromatographic methods (RP and HILIC) as well as two ionization modes (positive and negative) enhanced the coverage of chemicals in the biological samples. While most metabolomics studies in PD have focused on blood and cerebrospinal fluid, we found a higher number of relevant features in feces, such as alanine betaine or nicotinamide, which can be directly metabolized by gut microbiota. This highlights the potential role of gut dysbiosis in PD development.

Funder

European Union’s Horizon 2020 research and innovation programme

National Center for Biotechnology Information of the National Library of Medicine

Parkinson’s Foundation

Michael J. Fox Foundation for Parkinson's Research

“Microbiomes in One Health” PhD training program

Luxembourg National Research Fund

Publisher

Springer Science and Business Media LLC

Subject

Biochemistry,Analytical Chemistry

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