Cytotoxicity evaluation and metabolomic profiling of Spheciospongia vagabunda-associated fungi corroborated by in silico studies

Abstract

Abstract Cancer incidence continues to increase every year. Scientists strive to search for new anticancer compounds to combat this disease. Appealingly, marine environmental niches are still an untapped scaffold for natural products with chemical and biomedical diversity. Hence, fungi isolated from the Red Sea sponge Spheciospongia vagabunda were explored. Two strains were purified from the sponge and identified, depending on 18 S rRNA gene sequence, as Aspergillus sp. (UR1) and Penicillium sp. (UR2). The obtained fungal extracts were submitted to LC-HR-ESI-MS metabolomics evaluation, which showed notable variation in the chemical profiles of both extracts. The cytotoxic activity was assessed against three cancer cell lines: HepG2 (hepatocellular carcinoma human), MCF7 (breast cancer) and CaCo-2 (human colon carcinoma), via MTT assay. UR1 extract displayed higher antiproliferative activity with IC50 values 2.61 ± 0.12, 3.23 ± 0.21 and 3.41 ± 0.18 µg/ml against HepG2, CaCo-2 and MCF7, respectively. Whereas UR2 extract exhibited a less potent effect with IC50 values of 17.65 ± 0.28, 18.38 ± 0.19, and 22.45 ± 0.27 µg/ml. Additionally, molecular docking was conducted. Most identified compounds established strong binding affinity with the PPARG gene. Compounds 6 and 16 showed binding energy with S values − 9.13 and − 8.38 kcal/mol, respectively. The findings suggested the importance of Spheciospongia vagabunda-derived fungi in the production of cytotoxic natural compounds that could be used for cancer management.