POM analysis and related approaches are significant tools based on calculating various physico-chemical properties and predicting biological activity, ADME parameters, and toxicity of a molecule. These methods are used to evaluate a molecule's potential to become a drug candidate. Avenanthramides (AVNs) are promising secondary metabolites specific to Avena spp. (oat). They comprise the amides of anthranilic acid linked to various polyphenolic acids with or without post-condensation molecule transformation. These natural compounds have been reported to exert numerous biological effects, including antioxidant, anti-inflammatory, hepatoprotective, antiatherogenic, and antiproliferative properties. To date, almost 50 various AVNs have been identified. We performed a modified POM analysis of 42 AVNs using MOLINSPIRATION, SWISSADME, and OSIRIS software. The evaluation of primary in silico parameters revealed significant differences among individual AVNs, highlighting the most promising candidates. These preliminary results may help coordinate and initiate other research projects focused on particular AVNs, especially those with predicted bioactivity, low toxicity, optimal ADME parameters, and promising perspectives.

Centre of Experimental Medicine SAS Institute of Experimental Pharmacology and Toxicology Slovak Academy of Sciences Dúbravská Cesta 9 841 04 Bratislava Slovakia

Crop Research Institute Drnovská 507 73 161 06 Prague Czech Republic

Department of Analytical Chemistry Faculty of Natural Sciences Comenius University in Bratislava Mlynská Dolina Ilkovičova 6 842 15 Bratislava Slovakia

Department of Chemistry Faculty of Natural Sciences University of Ss Cyril and Methodius in Trnava Námestie J Herdu 2 917 01 Trnava Slovakia

Institute of Neuroimmunology Slovak Academy of Sciences Dúbravská Cesta 9 845 10 Bratislava Slovakia

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