Molecular Docking‑Based Research on the Potential Anti‑Encephalopathy Effect of Gentianine

Objective: Encephalopathy is increasingly threatening human health. It is correspondingly one of the concerns of society and medical community. As a natural source, traditional Chinese medicine has tremendous beneficial outcomes in various diseases including encephalopathy. Gentianine, a Chinese herbal compound, shows effectiveness in many diseases exclusively in inflammation. Therefore, this in vitro research was carried out to find its effectiveness in encephalopathy. Methodology: Ligand and proteins were searched and downloaded from ChemDraw and protein database, respectively. Sybyl-X2.0 docking software and its various functions were used to prepare ligand and proteins. Finally, gentianine was docked with proteins using Sybyl-X2.0 docking software. Results: Gentianine was docked with 20 protein targets. Compounds with C-score of 5 were selected. A total of three kinds of protein docked with gentianine (ABCC1, C-reactive protein [CRP], and NKX5-2) were selected. ABCC1 was expressed in the brain and was related to seizures and stroke. CRP was an inflammatory biomarker and related to seizures, epilepsy, stroke, and Parkinson's disease. NKX2–5 was also known as cardiac transcription and related to cerebral palsy, Alzheimer's disease, and stroke. All these targets were related to encephalopathy. Conclusion: Molecular docking findings in this study lead to the suggestion that gentianine might be helpful in treating encephalopathy. This study is expected to provide a solution to find potential anti-encephalopathy compounds.