Virtual screening of antithrombotic alkaloids from Houttuynia cordata / 中国中药杂志
China Journal of Chinese Materia Medica
;
(24): 1623-1634, 2019.
Artigo
em Chinês
| WPRIM
| ID: wpr-774513
ABSTRACT
Antithrombus is one of the effective methods to prevent and treat cardiovascular diseases. Based on the theory of traditional Chinese medicine,the author's previous research and relevant literature,it was found that the alkaloids in Houttuynia cordata has potential antithrombotic effect. However,the pharmacological substance basis and antithrombotic mechanism of H. cordata have not been clarified. In this study,molecular docking was used for virtual screening of antithrombotic alkaloids from H. cordata. Seventy alkaloids selected from H. cordata were screened in the docking ligand data-base with teen thrombosis targets with known crystal structures as the receptors. In addition,the small-molecule approved or to be approved drugs of targets from Drug Bank database were set as a positive reference with minimum score(S value) of each target's approved or to be approved drugs as threshold. The Dock module in Molecular Operating Environment(Version 2016) software was applied to screen the potential active compounds which their scores(S value) were lower than the minimum score of reference. At last the mechanism of antithrombotic effect was preliminarily revealed by compared the main active sites of the test alkaloids with original ligands and references. This study provided some useful information to development of antithrombus drugs.
Texto completo:
DisponíveL
Índice:
WPRIM (Pacífico Ocidental)
Assunto principal:
Farmacologia
/
Química
/
Alcaloides
/
Houttuynia
/
Fibrinolíticos
/
Simulação de Acoplamento Molecular
/
Compostos Fitoquímicos
Tipo de estudo:
Estudo diagnóstico
/
Estudo de rastreamento
Idioma:
Chinês
Revista:
China Journal of Chinese Materia Medica
Ano de publicação:
2019
Tipo de documento:
Artigo
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