Cytotoxic potential of the Red Sea spongeAmphimedonsp. supported byin silicomodelling and dereplication analysis

The chemical profile of the butanol fraction of the Red Sea spongeAmphimedonsp. was explored using liquid chromatography coupled with high-resolution mass spectrometry and identified compounds (1-11). Moreover, cytotoxic activities of the total extract and other fractions were examined against three cell lines HEPG2, MCF7 and CACO2, revealed the powerful effect of the total extract and the butanol fraction against the three cell lines. Further chromatographic separation of the active butanol fraction yielded the isolation of three known compounds (9-11). Molecular modelling was carried out with the active site of the SET protein. Docking study results revealed that amphiceramides A-B (7-8) and acetamidoglucosyl ceramide (6) showed the highest energy binding affinities and interaction in the binding site of SET protein. Additionally, ADME/Tox calculations were performed for the compounds to predict their pharmacokinetics profile. These results highlighted the valuable chemical entities ofAmphimedon sp. as lead source for cytotoxic natural products.

Automated summary

By investigating the chemical profile of the butanol fraction of the Red Sea sponge Amphimedon sp. and its cytotoxic activities against various cell lines, it was found that these compounds have potential antitumor effects, suggesting Amphimedon sp. as a valuable source of cytotoxic natural products.