Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases

Negative impacts of COVID-19 on human health and economic and social activities urge scientists to develop effective treatments. Baicalin is a natural flavonoid, extracted from a traditional medicinal plant, previously reported with anti-inflammatory activity. In this study, we used pharmacophore fi...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Chingju Lin, Fuu-Jen Tsai, Yuan-Man Hsu, Tsung-Jung Ho, Guo-Kai Wang, Yu-Jen Chiu, Hai-Anh Ha, Jai-Sing Yang
Formato:	article
Lenguaje:	EN
Publicado:	Karger Publishers 2021
Materias:	baicalin coronavirus disease-19 sars-cov-2 3-chymotrypsin-like cysteine protease papain-like protease Medicine (General) R5-920
Acceso en línea:	https://doaj.org/article/03dd40847fd0497d88e00fc4c0eff6e4
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:03dd40847fd0497d88e00fc4c0eff6e4
record_format	dspace
spelling	oai:doaj.org-article:03dd40847fd0497d88e00fc4c0eff6e42021-12-02T12:40:23ZStudy of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases2296-687010.1159/000519564https://doaj.org/article/03dd40847fd0497d88e00fc4c0eff6e42021-11-01T00:00:00Zhttps://www.karger.com/Article/FullText/519564https://doaj.org/toc/2296-6870Negative impacts of COVID-19 on human health and economic and social activities urge scientists to develop effective treatments. Baicalin is a natural flavonoid, extracted from a traditional medicinal plant, previously reported with anti-inflammatory activity. In this study, we used pharmacophore fitting and molecular docking to screen and determine docking patterns and the binding affinity of baicalin on 3 major targets of SARS-CoV-2 (3-chymotrypsin-like cysteine protease [3CLpro], papain-like protease [PLpro], and RNA-dependent RNA polymerase). The obtained data revealed that baicalin has high pharmacophore fitting on 3CLpro and predicted good binding affinity on PLpro. Moreover, using the enzymatic assay, we examined the inhibitory effect of baicalin in vitro on the screened enzymes. Baicalin also exhibits inhibitory effect on these proteases in vitro. Additionally, we performed pharmacophore-based screening of baicalin on human targets and conducted pathway analysis to explore the potential cytoprotective effects of baicalin in the host cell that may be beneficial for COVID-19 treatment. The result suggested that baicalin has multiple targets in human cell that may induce multiple pharmacological effects. The result of pathway analysis implied that these targets may be associated with baicalin-induced bioactivities that are involved with signals of pro-inflammation factors, such as cytokine and chemokine. Taken together with supportive data from the literature, the bioactivities of bailalin may be beneficial for COVID-19 treatment by reducing cytokine-induced acute inflammation. In conclusion, baicalin is potentially a good candidate for developing new therapeutic to treat COVID-19.Chingju LinFuu-Jen TsaiYuan-Man HsuTsung-Jung HoGuo-Kai WangYu-Jen ChiuHai-Anh HaJai-Sing YangKarger Publishersarticlebaicalincoronavirus disease-19sars-cov-23-chymotrypsin-like cysteine proteasepapain-like proteaseMedicine (General)R5-920ENBiomedicine Hub, Vol 6, Iss 3, Pp 122-137 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	baicalin coronavirus disease-19 sars-cov-2 3-chymotrypsin-like cysteine protease papain-like protease Medicine (General) R5-920
spellingShingle	baicalin coronavirus disease-19 sars-cov-2 3-chymotrypsin-like cysteine protease papain-like protease Medicine (General) R5-920 Chingju Lin Fuu-Jen Tsai Yuan-Man Hsu Tsung-Jung Ho Guo-Kai Wang Yu-Jen Chiu Hai-Anh Ha Jai-Sing Yang Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases
description	Negative impacts of COVID-19 on human health and economic and social activities urge scientists to develop effective treatments. Baicalin is a natural flavonoid, extracted from a traditional medicinal plant, previously reported with anti-inflammatory activity. In this study, we used pharmacophore fitting and molecular docking to screen and determine docking patterns and the binding affinity of baicalin on 3 major targets of SARS-CoV-2 (3-chymotrypsin-like cysteine protease [3CLpro], papain-like protease [PLpro], and RNA-dependent RNA polymerase). The obtained data revealed that baicalin has high pharmacophore fitting on 3CLpro and predicted good binding affinity on PLpro. Moreover, using the enzymatic assay, we examined the inhibitory effect of baicalin in vitro on the screened enzymes. Baicalin also exhibits inhibitory effect on these proteases in vitro. Additionally, we performed pharmacophore-based screening of baicalin on human targets and conducted pathway analysis to explore the potential cytoprotective effects of baicalin in the host cell that may be beneficial for COVID-19 treatment. The result suggested that baicalin has multiple targets in human cell that may induce multiple pharmacological effects. The result of pathway analysis implied that these targets may be associated with baicalin-induced bioactivities that are involved with signals of pro-inflammation factors, such as cytokine and chemokine. Taken together with supportive data from the literature, the bioactivities of bailalin may be beneficial for COVID-19 treatment by reducing cytokine-induced acute inflammation. In conclusion, baicalin is potentially a good candidate for developing new therapeutic to treat COVID-19.
format	article
author	Chingju Lin Fuu-Jen Tsai Yuan-Man Hsu Tsung-Jung Ho Guo-Kai Wang Yu-Jen Chiu Hai-Anh Ha Jai-Sing Yang
author_facet	Chingju Lin Fuu-Jen Tsai Yuan-Man Hsu Tsung-Jung Ho Guo-Kai Wang Yu-Jen Chiu Hai-Anh Ha Jai-Sing Yang
author_sort	Chingju Lin
title	Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases
title_short	Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases
title_full	Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases
title_fullStr	Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases
title_full_unstemmed	Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases
title_sort	study of baicalin toward covid-19 treatment: in silico target analysis and in vitro inhibitory effects on sars-cov-2 proteases
publisher	Karger Publishers
publishDate	2021
url	https://doaj.org/article/03dd40847fd0497d88e00fc4c0eff6e4
work_keys_str_mv	AT chingjulin studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT fuujentsai studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT yuanmanhsu studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT tsungjungho studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT guokaiwang studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT yujenchiu studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT haianhha studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases AT jaisingyang studyofbaicalintowardcovid19treatmentinsilicotargetanalysisandinvitroinhibitoryeffectsonsarscov2proteases
_version_	1718393721946374144

Study of Baicalin toward COVID-19 Treatment: In silico Target Analysis and in vitro Inhibitory Effects on SARS-CoV-2 Proteases

Ejemplares similares