首页|期刊导航|世界中医药杂志（英文版）|Molecular Docking-Based Research on the Potential Anti-Encephalopathy Effect of Gentianine
世界中医药杂志（英文版）2021，Vol.7Issue(3)：377-382,6.DOI:10.4103/wjtcm.wjtcm_3_21
Molecular Docking-Based Research on the Potential Anti-Encephalopathy Effect of Gentianine
Molecular Docking?Based Research on the Potential Anti?Encephalopathy Effect of Gentianine
摘要
Abstract
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.关键词
Encephalopathy/gentianine/molecular dockingKey words
Encephalopathy/gentianine/molecular docking引用本文复制引用
Awais Wahab,Jian?Xin Chen,Cai?Xia Jia,Ghulam Murtaza,Chuan?Hong Wu,Na Wang..Molecular Docking-Based Research on the Potential Anti-Encephalopathy Effect of Gentianine[J].世界中医药杂志（英文版）,2021,7(3):377-382,6.基金项目
This work was supported by the National Natural Science Foundation of China?(No.82004085),the Double First?Class Personnel Office?Research Fund of Scientific Research Team?(1000061020051),University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province?(UNPYSCT?2018032),and Chunhui program from Ministry of Education?(HLJ2019039). （No.82004085）
