In silico and in vitro evaluation of potential agonistic and antagonistic estrogenic and androgenic activities of pure cyanotoxins, microcystin-LR and cylindrospermopsin

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The potential endocrine disruption activity of cyanotoxins, particularly their effects on estrogen and androgen receptors (ER, AR), remains poorly understood. In the present study, the potential agonistic/antagonistic estrogenic and androgenic activities of MC-LR and CYN have been determined for the first time with validated OECD Test Guidelines No. 455 and 458, respectively. The data show that only MC-LR demonstrated weak estrogenic agonistic effects (LogPC 10 value of −9.85 M), while both toxins displayed antagonistic effects on the ER, with LogIC 30 values of −4.4 and −6.4 for MC-LR and CYN, respectively. In addition, neither MC-LR nor CYN exhibited agonistic/antagonistic activities in AR. Docking studies revealed potential interactions between both toxins and AR, with CYN showing a higher predicted affinity for this receptor. In vivo studies, particularly those investigating androgen disruption, are warranted to confirm the endocrine disrupting potential of MC-LR and CYN. • Both toxins form complexes with ERα or AR after the in silico prediction. • MC-LR showed potential estrogenic activity acting as agonist/antagonist of the ER. • For CYN only antagonist effects of the ER were found. • No effects were found in the AR transactivation agonist and antagonist assays.