title: Assessment of the Potential Biological Activity of Low Molecular Weight Metabolites of Freshwater Macrophytes with QSAR.
abstract: The paper focuses on the assessment of the spectrum of biological activities (antineoplastic, anti-inflammatory, antifungal, and antibacterial) with PASS (Prediction of Activity Spectra for Substances) for the major components of three macrophytes widespread in the Holarctic species of freshwater, emergent macrophyte with floating leaves, Nuphar lutea (L.) Sm., and two species of submergent macrophyte groups, Ceratophyllum demersum L. and Potamogeton obtusifolius (Mert. et Koch), for the discovery of their ecological and pharmacological potential. The predicted probability of anti-inflammatory or antineoplastic activities above 0.8 was observed for twenty compounds. The same compounds were also characterized by high probability of antifungal and antibacterial activity. Six metabolites, namely, hexanal, pentadecanal, tetradecanoic acid, dibutyl phthalate, hexadecanoic acid, and manool, were a part of the major components of all three studied plants, indicating their high ecological significance and a certain universalism in their use by various species of water plants for the implementation of ecological and biochemical functions. This report underlines the role of identified compounds not only as important components in regulation of biochemical and metabolic pathways and processes in aquatic ecological systems, but also as potential pharmacological agents in the fight against different diseases.
authors.affiliation: Institute of Limnology, Russian Academy of Sciences, Ulica Sevastyanova 9, Saint Petersburg 196105, Russia; Department of Ecological Security and Sustainable Development, Institute of Earth Sciences of Saint Petersburg State University, Ulica 10-ya Liniya 33-35, Saint Petersburg 199178, Russia.
authors.forename: Evgeny A
authors.identifier: 0000-0002-4486-2804
authors.initials: EA
authors.lastname: Kurashov
authors.affiliation: VVS Lab Inc., Ulica Dostoevskogo 44, Saint Petersburg 191119, Russia.
authors.forename: Elena V
authors.initials: EV
authors.lastname: Fedorova
authors.affiliation: Department of Ecological Security and Sustainable Development, Institute of Earth Sciences of Saint Petersburg State University, Ulica 10-ya Liniya 33-35, Saint Petersburg 199178, Russia.
authors.forename: Julia V
authors.initials: JV
authors.lastname: Krylova
authors.affiliation: Institute of Limnology, Russian Academy of Sciences, Ulica Sevastyanova 9, Saint Petersburg 196105, Russia; Saint Petersburg State Chemical and Pharmaceutical Academy, Ulica Professora Popova 14, Saint Petersburg 197376, Russia.
authors.forename: Galina G
authors.identifier: 0000-0002-4128-7840
authors.initials: GG
authors.lastname: Mitrukova