Page 105 - GPD-3-2

Gene & Protein in Disease Inhibition of SOD1 in diseases

compounds with high GIA, predominantly impermeable to Table 2. Compound 1 (PubChem CID: 36791369) exhibited
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the blood-brain barrier (BBB), possessing good solubility, the highest binding affinity of -6.771 kcal·mol , followed by
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and exhibiting minimal inhibitory effects on selected compound 19 (PubChem CID: 30935) with -6.468 kcal·mol ,
cytochrome P450s, as summarized in Table 1. compound 20 (PubChem CID: 135744521) with -5.978
kcal·mol , and others. The IUPAC names of the top three
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The SMILES of the 38 compounds were cross-checked on compounds are 2-[2-[(6-oxo-5H-phenanthridin-3-yl)
the PubChem database, and their corresponding PubChem carbamoyl]phenyl]benzoate, 3-[(2-hydroxynaphthalen-1-yl)
CIDs were obtained. Subsequently, molecular docking diazenyl]benzenesulfonic acid, and 3-[(2-hydroxynaphthalen-
analyses were conducted on these compounds. The results 1-yl)diazenyl]benzenesulfonate, respectively. The binding
of the molecular docking revealed the binding affinities of poses of the complexes with high binding affinities are
human SOD1 for 38 analyzable compounds, as presented in depicted in Figure 3, illustrating the involvement of specific

A B

C D

E F

G
H

Figure 3. Interaction of the binding poses of soluble epoxide hydrolase with (A) PubChem CID: 36791369, (B) PubChem CID: 47121004, (C) PubChem
CID: 17445796, (D) PubChem CID: 21029584, (E) PubChem CID: 5816, (F) PubChem CID: 30935, (G) PubChem CID: 135744521, and (H) PubChem
CID: 993363.

Volume 3 Issue 2 (2024) 4 doi: 10.36922/gpd.3042