Artificial Intelligence-Based In Silico Evaluation of the Pharmacological Potential and In Vitro Anti-Malignancy Effect in the Human Glioblastoma Cell Line of the Hydrate of the Coumarin Compound Meranzin Originating From the Edible Macroalga (Bangia fuscopurpurea).

In 2023, a previous study identified a coumarin compound meranzin in the ethanol extract of the edible red macroalga Bangia fuscopurpurea, but only a few studies have investigated the novel bioactivities of this compound and its hydrate. In this study, we examined the potential effects of meranzin and its hydrate on glioblastoma (GBM) using artificial intelligence-based in silico tools and in vitro models. We used DIGEP-Pred 2.0 to perform enrichment analysis of proteins affected by the two test compounds in GBM. ADMETlab 3.0 was applied to evaluate their medicinal chemistry properties and to predict absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles. We then selected the compound with higher pharmacological potential for in vitro studies in the human GBM cell line. In addition, DIGEP-Pred 2.0 was used to predict its effects on cancer stemness markers. Enrichment analysis suggested that both meranzin and its hydrate may have therapeutic potential for GBM. Based on the in silico comparisons from ADMETlab 3.0, meranzin hydrate was considered to have higher pharmacological potential. Meranzin hydrate exhibited cytotoxicity in U87 cells, but not in GBM8401 cells. In the U87 model, meranzin hydrate demonstrated anti-invasion activity (IC50 = 33.12 μM), although no inhibitory effect on colony formation was observed. Furthermore, meranzin hydrate suppressed the cancer stem cell property of sphere formation (IC50 = 21.43 μM). Moreover, in silico results showed that meranzin hydrate may downregulate the protein expression of two cancer stemness markers, ALDH1A1 and NANOG, which was further validated by in vitro Western blot analysis. This study provides in silico assessments of the pharmacological potential, together with in vitro evidence of the anti-malignancy activity of the hydrate of meranzin in a human GBM cell line.