Algicidal Monoterpenes Against Toxin-Producing Microcystis aeruginosa with Reduced Toxicity Toward Chlorella sorokiniana: In Vitro, Molecular Docking, and ADMET Study
El Darrag, Yasser Essadki, Saad Zekri, Halima Chernane, Abderrahmane Romane, Ismail Hdoufane, Driss Cherqaoui, Brahim Oudra, Abdelilah Meddich, Vitor Vasconcelos, Abdelaziz Baçaoui (2026) Algicidal Monoterpenes Against Toxin-Producing Microcystis aeruginosa with Reduced Toxicity Toward Chlorella sorokiniana: In Vitro, Molecular Docking, and ADMET Study Toxins (Basel) (IF: 4) 18(6)
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Abstract
Harmful algal blooms pose a persistent threat to the integrity of freshwater ecosystems and public health. However, there are no selective chemical control agents available to suppress cyanobacterial growth without damaging beneficial phytoplankton. In this study, ten structurally diverse monoterpenes were assessed in vitro for their differential activity against the potent toxin-producing cyanobacterium Microcystis aeruginosa and the ecologically valuable microalga Chlorella sorokiniana using disc diffusion (DDM) and minimum inhibitory concentration (MIC) assays. Inhibition zones against M. aeruginosa ranged from 6.9 to 43.6 mm, with thymol recording the largest zone (43.6 mm). MIC values ranged from 0.25 to >1 mg/mL for both organisms, and selectivity indices identified camphor and carvone as the most cyanobacterium-preferential compounds, while carene and α-pinene showed the inverse selectivity pattern. Molecular docking against six AlphaFold2-predicted target proteins, photosynthetic complexes, Adenosine Triphosphate (ATP) synthase subunits, and superoxide dismutase (SOD) from both organisms, revealed binding affinities between -3.9 and -6.2 kcal/mol. Phenolic monoterpenes consistently engaged active-site glutamate and aspartate residues via hydrogen bonds and Pi-Anion interactions, most strikingly in the M. aeruginosa ATP synthase, whereas the M. aeruginosa SOD represented the least amenable target for all compounds. Computational ADMET profiling confirmed favorable pharmacokinetic properties and low predicted toxicity for the full panel.
Links
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC13307597http://www.ncbi.nlm.nih.gov/pubmed/42347512
http://dx.doi.org/10.3390/toxins18060258
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