Potential Target Screening and Molecular Docking of Newly Isolated Compound From Inonotus Obliquus

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Abstract

Compound (1-(4-hydroxyphenyl)-3-methoxypropan-1-one) is a newly isolated compound from Inonotus obliquus. In this paper, four target protein prediction methods were used to search the potential targets of compounds. The target proteins were determined according to the corresponding screening criteria. The target proteins with therapeutic value were docked with compound and target proproteinogen ligands by molecular docking software, and their binding affinity with target proteins was compared. The pharmacophore analysis program was used to investigate whether the pharmacophore characteristics of the compound and the original ligand compounds were consistent. 26 target proteins were obtained by virtual screening. The PASS server filtered out 2 targets. 7 targets were screened by the PharmMapper database. 2 targets were obtained by screening the PDB protein database. 18 targets were obtained by ROCS screening. Compared with the binding affinity of molecular docking, it was found that the binding affinity of the compound to oxysterols receptor LXR-beta, chymase, heat shock protein HSP 90-alpha, carbonic anhydrase 2 and arylamine N-acetyltransferase Nat was higher than that of the original ligands. It shows that the compound has potential applications in anti-tumor, anti-inflammatory, affecting intestinal flora and affecting human lipid transport. Pharmacophore analysis was performed using LigandScout software. The results of pharmacophore analysis show that the phenolic hydroxyl group in the compound is the key group and can participate in the interaction with amino acids. Besides, the mother nuclear benzene ring can also participate in the hydrophobic interaction.