Phytochemical constituents analysis in laminaria digitata for Alzheimer’s disease: molecular docking and in-silico toxicity approach

Figures & data

Table 1. The 2D and 3D structures of ligands.

Chemical Compounds	2D Structure	3D Structure
Donepezil
Eckol
Dieckol
Fucodiphlorethol G
7-phloroeckol
Laminaran
Alginic Acid
Fucoidan

Figure 1. Position of the redocked ligand (Purple) with the crystallographic ligand (Green) of the donepezil crystallographic ligand.

Table 2. Binding free energy and amino acid residues of ligands.

Ligands	Amino Acids Recidues	Binding Free Energy (ΔG) (kcal/mol)
Dieckol	Tyr124, Phe338, Gln291, Ser293, Ser203, Glu292, Leu289, Trp286, Tyr341, Phe295, Gly122, Phe297, His447	−13.5
Donepezil	Tyr124, Phe338, Gly121, Tyr337, Gly448, Glu202, Trp86, Phe295, Tyr341, Val294, Ser293, Tyr72, Trp286	−12,3
Eckol	Tyr124, Phe338, Ser203, His447, Phe297, Gly120, Gly122, Gly121, Leu130, Gly126, Asn87, Asp74, Ser125, Val173, Trp86, Glu202, Tyr133	−10.5
Alginic Acid	Tyr124, His447, Gly448, Gly121, Trp86, Tyr337, Tyr341, Ser125, Asp74	−10.3
7-Phloroecol	Tyr124, Asp74, Tyr341, Trp286, Val294, Ser293, Phe297, Tyr337, Trp86, Leu76, Tyr72	−9.7
Fucodiphlorethol G	Tyr124, Phe338, Tyr72, Val294, Trp286, Tyr341, Trp86, His447, Tyr337, Gly121, Ser125, Thr83, Asn87, Asp74	−8.7
Laminaran	Tyr124, Phe338, Tyr72, Phe295, Trp286, Trp86, Gly448, His447, Tyr337, Gly121, Ser125, Phe297, Tyr341, Val294, Arg296	−8.0
Fucoidan	Tyr124, Phe338, Gly121, Glu202, Ser203, Tyr341, His447, Tyr337, Trp86, Gly120	−7.4

Figure 2. Donepezil and dieckol mechanism of action.

Figure 3. Fucodiphlorethol G (a); 7-Phloroecol (b); Dieckol (c); Fucoidan (d); Eckol (e); Laminaran (f); Alginic Acid (g); Donepezil (h).

Figure 3. (Continued).

Table 3. Safety and toxicity results of Dieckol.

Classification	Target	Prediction
Organ toxicity	Hepatotoxicity	Inactive
Toxicity end points	Carcinogenicity	Inactive
Toxicity end points	Immunotoxicity	Inactive
Toxicity end points	Mutagenicity	Inactive
Toxicity end points	Cytotoxicity	Inactive
Tox21-Nuclear receptor signaling pathways	Aryl hydrocarbon Receptor (AhR)	Active
Tox21-Nuclear receptor signaling pathways	Androgen Receptor (AR)	Inactive
Tox21-Nuclear receptor signaling pathways	Androgen Receptor Ligand Binding Domain (AR-LBD)	Inactive
Tox21-Nuclear receptor signaling pathways	Aromatase	Inactive
Tox21-Nuclear receptor signaling pathways	Estrogen Receptor Alpha (ER)	Inactive
Tox21-Nuclear receptor signaling pathways	Estrogen Receptor Ligand Binding Domain (ER-LBD)	Inactive
Tox21-Nuclear receptor signaling pathways	Peroxisome Proliferator Activated Receptor Gamma (PPAR-Gamma)	Inactive
Tox21-Stress response pathways	Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element (nrf2/ARE)	Inactive
Tox21-Stress response pathways	Heat shock factor response element (HSE)	Inactive
Tox21-Stress response pathways	Mitochondrial Membrane Potential (MMP)	Active
Tox21-Stress response pathways	Phosphoprotein (Tumor Suppressor) p53	Inactive
Tox21-Stress response pathways	ATPase family AAA domain-containing protein 5 (ATAD5)	Inactive

Data availability statement

The data generated during the study is available at https://doi.org/10.6084/m9.figshare.25765011.