Tags

Type your tag names separated by a space and hit enter

In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking.
Chin J Integr Med. 2020 Jul; 26(7):527-532.CJ

Abstract

OBJECTIVE

To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme II(ACE2) as receptors, using computer virtual screening technique, so as to provide a basis for combination forecasting.

METHODS

The molecular docking of CHM with the SARS-Cov-2 3CL hydrolase and the ACE2 converting enzyme, which were taken as the targets, was achieved by the Autodock Vina software. The CHM monomers acting on 3CLpro and ACE2 receptors were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, the active ingredients were selected, and the key CHMs and compounds were speculated. Based on the perspective of network pharmacology, the chemical-target network was constructed, and the functional enrichment analysis of gene ontology and the pathway enrichment analysis of Kyoto encyclopedia of genes and genomes were carried out by DAVID to speculate about the mechanism of action of the core drug pairs.

RESULTS

There are 6 small molecule compounds that have the optimal binding energy with the two target proteins. Among 238 potential anti-COVID-19 herbs screened in total, 16 kinds of CHM containing the most active ingredients, and 5 candidate anti-COVID-19 herbs that had been used in high frequency, as well as a core drug pair, namely, Forsythiae Fructus-Lonicerae Japonicae Flos were selected.

CONCLUSION

The core drug pair of Forsythiae Fructus-Lonicerae Japonicae Flos containing multiple components and targets is easy to combine with 3CLpro and ACE2, and exerts an anti-COVID-19 pneumonia effect through multi-component and multi-target, and plays the role of anti-COVID-19 pneumonia in multi-pathway.

Authors+Show Affiliations

Department of Traditional Chinese Medicine, Xiamen University Hospital, Xiamen University, Xiamen, Fujian Province, 361005, China.College of Ocean and Earth Sciences, Xiamen University, Xiamen, Fujian Province, 361102, China.Department of Traditional Chinese Medicine, School of Medicine, Xiamen University, Xiamen, Fujian Province, 361002, China. adong@xmu.edu.cn.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32632717

Citation

Gao, Liang-Qin, et al. "In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 By Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking." Chinese Journal of Integrative Medicine, vol. 26, no. 7, 2020, pp. 527-532.
Gao LQ, Xu J, Chen SD. In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking. Chin J Integr Med. 2020;26(7):527-532.
Gao, L. Q., Xu, J., & Chen, S. D. (2020). In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking. Chinese Journal of Integrative Medicine, 26(7), 527-532. https://doi.org/10.1007/s11655-020-3476-x
Gao LQ, Xu J, Chen SD. In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 By Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking. Chin J Integr Med. 2020;26(7):527-532. PubMed PMID: 32632717.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking. AU - Gao,Liang-Qin, AU - Xu,Jing, AU - Chen,Shao-Dong, Y1 - 2020/07/06/ PY - 2020/04/23/accepted PY - 2020/7/8/entrez PY - 2020/7/8/pubmed PY - 2020/7/15/medline KW - COVID-19 KW - Chinese medicine KW - SARS-CoV-2 3CL hydrolytic enzyme KW - angiotensin converting enzyme II KW - molecular docking SP - 527 EP - 532 JF - Chinese journal of integrative medicine JO - Chin J Integr Med VL - 26 IS - 7 N2 - OBJECTIVE: To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme II(ACE2) as receptors, using computer virtual screening technique, so as to provide a basis for combination forecasting. METHODS: The molecular docking of CHM with the SARS-Cov-2 3CL hydrolase and the ACE2 converting enzyme, which were taken as the targets, was achieved by the Autodock Vina software. The CHM monomers acting on 3CLpro and ACE2 receptors were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, the active ingredients were selected, and the key CHMs and compounds were speculated. Based on the perspective of network pharmacology, the chemical-target network was constructed, and the functional enrichment analysis of gene ontology and the pathway enrichment analysis of Kyoto encyclopedia of genes and genomes were carried out by DAVID to speculate about the mechanism of action of the core drug pairs. RESULTS: There are 6 small molecule compounds that have the optimal binding energy with the two target proteins. Among 238 potential anti-COVID-19 herbs screened in total, 16 kinds of CHM containing the most active ingredients, and 5 candidate anti-COVID-19 herbs that had been used in high frequency, as well as a core drug pair, namely, Forsythiae Fructus-Lonicerae Japonicae Flos were selected. CONCLUSION: The core drug pair of Forsythiae Fructus-Lonicerae Japonicae Flos containing multiple components and targets is easy to combine with 3CLpro and ACE2, and exerts an anti-COVID-19 pneumonia effect through multi-component and multi-target, and plays the role of anti-COVID-19 pneumonia in multi-pathway. SN - 1672-0415 UR - https://www.unboundmedicine.com/medline/citation/32632717/In_Silico_Screening_of_Potential_Chinese_Herbal_Medicine_Against_COVID_19_by_Targeting_SARS_CoV_2_3CLpro_and_Angiotensin_Converting_Enzyme_II_Using_Molecular_Docking_ L2 - https://dx.doi.org/10.1007/s11655-020-3476-x DB - PRIME DP - Unbound Medicine ER -