Throughout history, there have been several instances of toxins being used as biological weapons, including marine toxins produced by dinoflagellates and other filter-feeding organisms, such as cyanobacteria. Furthermore, they may be associated with food seafood poisoning. Despite being potentially toxic, marine toxins present a vast chemical and biological diversity, making them an exceptional reservoir for discovering new medicines. Saxitoxin (STX) is a powerful paralyzing marine toxin from dinoflagellates and cyanobacteria. Aiming at exploring the value of marine toxins and other associated bioactive molecules as a source of potential therapeutic agents for biotechnological applications, the objective of this study is to evaluate the binding mode of STX to different targets and the in vitro consequences of their interaction. These results will help us propose paths of therapeutic activities for STX. We used the molecular docking methodology for in silico assays. The structures of SXT and neosaxitoxin, obtained from the Protein Data Bank (PDB) database, were used as ligands. To identify new therapeutic targets in humans, we used the SwissTargetPrediction server, which reported 18 possible targets. We then performed molecular docking simulations with the AutoDock Vina 1.1.2 program with default parameters. Of all the targets, the best pose was in serotonin-6 receptor reported by AutoDock Vina, which presented a score of -5.5 and -5.7, and hydrogen bond interactions with Ser111, Leu183, Val107, Asn288, Thr196, Tyr310, and Leu183 residues, to saxitoxin and neosaxitoxin. The second-best pose in the carbonic anhydrase XII receptor reported presented a score of -8.06 and -6.03 and hydrogen bond interactions with Ala129, Ser130, Thr199, and Pro201 residues to saxitoxin and neosaxitoxin. From this perspective, molecular dynamics simulations will be performed for the most promising complexes, and atomic force microscopy tests will be performed to identify the interaction of STX and neosaxitoxin with their targets.