Mechanism of decoction for treatment of COVID-19: analysis based on network pharmacology and molecular docking technology.
10.12122/j.issn.1673-4254.2020.05.02
- Author:
Haiyan YAN
1
;
Yan ZOU
2
;
Chuncai ZOU
1
Author Information
1. School of Pharmacy, Wannan Medical College, Wuhu 241002, China.
2. School of Chemical Science and Technology/School of Pharmacy, Yunnan University, Kunming 650091, China.
- Publication Type:Journal Article
- Keywords:
COVID-19;
Qingfei Paidu decoction;
biological function;
molecular docking;
network pharmacology
- MeSH:
Betacoronavirus;
Coronavirus Infections;
drug therapy;
Drugs, Chinese Herbal;
Humans;
Molecular Docking Simulation;
Pandemics;
Pneumonia, Viral;
drug therapy
- From:
Journal of Southern Medical University
2020;40(5):616-623
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:To explore the target, signaling pathways and their biological functions of Decoction in the treatment of COVID-19 based on network pharmacology and molecular docking technology.
METHODS:The active components and target proteins in 21 drugs such as and in decoction were analyzed, and the signaling pathways and biological functions of the target proteins common with COVID-19 were screened by using TCMSP, Swiss Target Prediction, CooLGeN, GeneCards, DAVID and other databases. The network diagram of decoction was constructed using Gephi software.
RESULTS:We identified 163 active ingredients, including MOL004798, MOL000519, MOL004824, MOL000554, MOL010428, and MOL013443, from 18 drugs in decoction (such as , , , , and ). These ingredients activate renin-angiotensin system signaling pathway and apoptosis signaling pathway by regulating 10 protein targets (ACE, ACE2, AGTR1, FURIN, TNF, CASP3, CASP6, DPP4, MCL1 and POLD1) to execute 42 biological functions such as renin-angiotensin regulation of blood volume and systemic arterial blood pressure to treat COVID-19. The results of preliminary molecular docking showed that MOL000519 (from ), MOL000554 (from ), MOL004798 (from ), MOL004824 (from ), MOL010428 (from ), and MOL013443 (from ) had good affinity with SARS-CoV-2 3CL hydrolase to form complexes with stable conformations and high binding activity (binding energy ≤- 5 kJ/mol).
CONCLUSIONS: decoction can treat COVID-19 through its multiple medicinal ingredients that have multiple targets and involve multiple signaling pathways for different biological functions. Our finding provides reference for further investigation into the pharmacological mechanism of decoction in treating COVID-19.
