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International Journal of Nanomedicine Volume 16, 2021 - Issue
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Original Research

Cytotoxic Potential, Metabolic Profiling, and Liposomes of Coscinoderma sp. Crude Extract Supported by in silico Analysis

Arafa Musa1 Department of Pharmacognosy, College of Pharmacy, Jouf University, Sakaka, 72341, Saudi Arabia;2 Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Cairo, 11371, EgyptORCID Iconhttps://orcid.org/0000-0003-0979-556XView further author information
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Abeer H Elmaidomy3 Department of Pharmacognosy, Faculty of Pharmacy, Beni-Suef University, Beni-Suef, 62511, EgyptORCID Iconhttps://orcid.org/0000-0002-4619-343XView further author information
ORCID Icon,
Ahmed M Sayed4 Department of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef, 62513, EgyptView further author information
,
Sami I Alzarea5 Department of Pharmacology, College of Pharmacy, Jouf University, Sakaka, Aljouf, 72341, Saudi ArabiaView further author information
,
Mohammad M Al-Sanea6 Pharmaceutical Chemistry Department, College of Pharmacy, Jouf University, Sakaka, Aljouf, 72341, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0002-9820-4022View further author information
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Ehab M Mostafa1 Department of Pharmacognosy, College of Pharmacy, Jouf University, Sakaka, 72341, Saudi Arabia;2 Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Cairo, 11371, EgyptORCID Iconhttps://orcid.org/0000-0001-8841-9786View further author information
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Omina Magdy Hendawy5 Department of Pharmacology, College of Pharmacy, Jouf University, Sakaka, Aljouf, 72341, Saudi Arabia;7 Department of Clinical Pharmacology, Faculty of Medicine, Beni-Suef University, Beni-Suef, 62513, EgyptView further author information
,
Mohamed A Abdelgawad6 Pharmaceutical Chemistry Department, College of Pharmacy, Jouf University, Sakaka, Aljouf, 72341, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0001-9035-5638View further author information
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Khayrya A Youssif8 Department of Pharmacognosy, Faculty of Pharmacy, Modern University for Technology and Information, Cairo, EgyptView further author information
,
Hesham Refaat9 Department of Pharmaceutics, Faculty of Pharmacy, Deraya University, 7 Universities Zone, New Minia, 61111, EgyptORCID Iconhttps://orcid.org/0000-0002-1477-837XView further author information
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Eman Alaaeldin10 Department of Pharmaceutics, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt;11 Department of Clinical Pharmacy, Faculty of Pharmacy, Deraya University, 7 Universities Zone, New Minia, 61111, EgyptCorrespondence[email protected]
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Usama Ramadan Abdelmohsen12 Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt;13 Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, 7 Universities Zone, New Minia, 61111, EgyptView further author information
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Pages 3861-3874 | Published online: 04 Jun 2021

Figures & data

Table 1 Dereplicated Metabolites from LC-HRESIMS Analysis of Coscinoderma sp. Crude Extract

Figure 1 LC-HRESIMS chromatogram of the dereplicated metabolites of Coscinoderma sp. (positive).

Figure 1 LC-HRESIMS chromatogram of the dereplicated metabolites of Coscinoderma sp. (positive).

Figure 2 LC-HRESIMS chromatogram of the dereplicated metabolites of Coscinoderma sp. (negative).

Figure 2 LC-HRESIMS chromatogram of the dereplicated metabolites of Coscinoderma sp. (negative).

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.

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.

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.

Figure 6 FTIR of empty liposomes, Coscinoderma extract, and Coscinoderma liposomes.

Figure 6 FTIR of empty liposomes, Coscinoderma extract, and Coscinoderma liposomes.

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.

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.

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.

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

Figure 10 Cell viability of HepG2, MCF7, and Caco-2 cell lines at IC50 of Coscinoderma liposomes and the corresponding empty liposomes.

Figure 10 Cell viability of HepG2, MCF7, and Caco-2 cell lines at IC50 of Coscinoderma liposomes and the corresponding empty liposomes.

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