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Potential metal chelating ability of mycosporine-like amino acids: a computational research

Tereza Varnali, Mert Bozoflu, Hüseyin Şengönül, and Seher İ. Kurt

Department of Chemistry, Bogazici University, Bebek, Turkey



Received: 12 August 2021  Accepted: 8 December 2021



Mycosporine-like amino acids (MAAs) are low-molecular-weight (< 400 Da) water-soluble secondary metabolites that are attributed many functions such as antioxidants, compatible solutes, nitrogen reservoirs and especially, photostable UV protectants. Recently, they are attracting attention due to their biotechnological and industrial potential for anti-aging and wound healing properties as well. In this study, we explored the metal chelating capacity of selected MAAs (4-deoxygadusol, mycosporine-glycine, mycosporine-taurine, palythine, poryphyra-334, shinorine, mycosporine-2-glycine and euhalothece-362) making use of density functional theory (DFT) calculations. We report model structures of ferrous and ferric ion–MAA complexes and their binding affinities in relation to their structural differences and multiple sites available for chelation on the MAAs. We also investigated calcium ion complexes for mycosporine-glycine, shinorine, porphyra-334 and mycosporine-2-glycine. Our findings support suggestions made to explain some experimental results obtained in previous studies on MAAs. Lastly, we briefly mention the findings in the context of early life and hence relevance to astrobiology. To the best of our knowledge, this is the first data report on MAAs metal chelation ability and ascribes them a new role as “metal chelators.”

Graphical abstract

Keywords: Mycosporine-like amino acids; Metal chelation; Iron–MAA complexes; Calcium–MAA complexes; Molecular modeling; DFT

Full paper is available at

DOI: 10.1007/s11696-021-02014-x


Chemical Papers 76 (4) 2279–2291 (2022)

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