Naslov
Bioactivity potential and druglikeness of natural products from marine organisms

Autori
Punčec, Marina ; Stepanić, Višnja ; Šmuc, Tomislav

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
World Aquaculture 21 : Abstract Book / - Mérida : World Aquaculture Society, 2022, 237-237

Skup
World Aquaculture 2021

Mjesto i datum
Mérida, Meksiko, 24.05.2022. - 27.05.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Recenziran

Ključne riječi
natural products ; marine organism

Sažetak
Natural products (NP) are enourmous, still largely unexplored resource of molecules with potentially therapeutic properties. More than 90 % of Earth species live in the marine environments, providing vast structural diversity and bioactivity potential of NPs associated with marine organisms. By investigating these organisms new compounds with applications in agriculture, medicine and various biotechnological processes may be discovered. While plants and terrestrial microorganisms have been more explored for new chemical entities so far, the increasing number of new drug candidates and drugs from marine organisms is showing that this resource will be of major interest in the future. Computational approaches offer a scalable, early approach for evaluating of bioactivity potential of large chemical space of natural products. We provide here a large scale, qualitative breakdown of properties of small molecules (less than 800 Da) stemming from different organisms and compare them against current drugs and nutraceuticals. We used COCONUT [1] (natural products) and DrugBank [2] (drugs and nutraceuticals) as sources of compounds, PASS software [3] to provide bioactivity estimates and Classyfire WEB service [4] to structuraly classify compounds. Table 1. depicts major structure-bioactivity profiles of compounds from different origins, with their rough druglikenes assessment. Using more rigorous computational (AI, machine learning based) approaches we are working to provide deeper structural-biaoctivity assessment of the compounds originating in marine organisms.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biotehnologija, Interdisciplinarne biotehničke znanosti

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