Figures & data
Table 1 Dereplicated Metabolites from LC-HRESIMS Analysis of Coscinoderma sp. Crude Extract
Figure 3 Metabolites putatively identified by LC-HRESIMS analysis of CE. Green metabolites showed the highest scores by PASS-based in silico predictions (anticancer, phosphatase inhibitors, and Pin-1 inhibitors for compounds 3 and 9). Compounds inside blue rectangles were further verified by docking analysis against SHP2. Compounds inside red rectangles were further verified by docking analysis against Pin-1.
![Figure 3 Metabolites putatively identified by LC-HRESIMS analysis of CE. Green metabolites showed the highest scores by PASS-based in silico predictions (anticancer, phosphatase inhibitors, and Pin-1 inhibitors for compounds 3 and 9). Compounds inside blue rectangles were further verified by docking analysis against SHP2. Compounds inside red rectangles were further verified by docking analysis against Pin-1.](/cms/asset/0306ca6d-cc05-4312-8617-58ef14fe9963/dijn_a_12192385_f0003_c.jpg)
Figure 4 (A) TEM images and size distribution of Coscinoderma sp.-containing liposomes, (B) TEM image of empty liposomes.
![Figure 4 (A) TEM images and size distribution of Coscinoderma sp.-containing liposomes, (B) TEM image of empty liposomes.](/cms/asset/ec30d1a0-5a18-4289-96e7-f977a7198a7f/dijn_a_12192385_f0004_c.jpg)
Figure 5 Thermogravimetric analysis (TGA) of empty liposomes, Coscinoderma extract and Coscinoderma liposomes.
![Figure 5 Thermogravimetric analysis (TGA) of empty liposomes, Coscinoderma extract and Coscinoderma liposomes.](/cms/asset/46457d15-481f-4b9c-8149-48bce9678d31/dijn_a_12192385_f0005_c.jpg)
Figure 7 (A) PASS prediction scores of metabolites 1-20. Pa scores >0.5 indicated high-possible experimental activity. Blue columns are for the scores of antiproliferative activity, while the orange columns are for the phosphatase inhibitory activity, and gray columns are for the Pin-1 inhibitory activity. Metabolites 4–6 (assigned by green arrows) showed good binding affinities toward SHP2, while metabolites 3 and 9 (assigned by orange arrows) showed good binding affinities toward Pin-1. (B) Binding affinities of compounds 1–20 against SHP2, PRL-1-3, and Pin-1.
![Figure 7 (A) PASS prediction scores of metabolites 1-20. Pa scores >0.5 indicated high-possible experimental activity. Blue columns are for the scores of antiproliferative activity, while the orange columns are for the phosphatase inhibitory activity, and gray columns are for the Pin-1 inhibitory activity. Metabolites 4–6 (assigned by green arrows) showed good binding affinities toward SHP2, while metabolites 3 and 9 (assigned by orange arrows) showed good binding affinities toward Pin-1. (B) Binding affinities of compounds 1–20 against SHP2, PRL-1-3, and Pin-1.](/cms/asset/e335855c-b4b0-4eae-9867-880562c01729/dijn_a_12192385_f0007_c.jpg)
Figure 8 Binding modes of metabolites 4–6 together with the co-crystallized inhibitor (A–D, respectively) inside the binding site of SHP2.
![Figure 8 Binding modes of metabolites 4–6 together with the co-crystallized inhibitor (A–D, respectively) inside the binding site of SHP2.](/cms/asset/d4927869-8ec4-4d39-ae21-9701b57d9d86/dijn_a_12192385_f0008_c.jpg)
Figure 9 Binding modes of metabolites 3 and 9 together with the co-crystallized inhibitor (A–C, respectively) inside the binding site of Pin-1.
![Figure 9 Binding modes of metabolites 3 and 9 together with the co-crystallized inhibitor (A–C, respectively) inside the binding site of Pin-1.](/cms/asset/b83e6a1c-41a4-427e-a9d9-5b01e4bbeaed/dijn_a_12192385_f0009_c.jpg)
Table 2 In vitro Antiproliferative Activity of Coscinoderma sp. Crude Extract and Its Liposome Form Against HepG2, MCF7, and Caco-2 Cancer Cell Lines, Expressed as IC50 ± (SEM) µg/mL