Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking

Abstract Clerodendranthus Spicatus is a traditional Dais medi-edible plant and it has been proven to have good blood glucose-lowering efficacy. However, the material basis of Clerodendranthus Spicatus has not been clarified yet and therefore needs to be determined. In this paper, the effective ingre...

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Autores principales:	Chunsheng Zhu, Hongjuan Niu, Anzheng Nie, Meng Bian
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/36e11b926bbb4575aadeaac13e876974
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spelling	oai:doaj.org-article:36e11b926bbb4575aadeaac13e8769742021-12-02T11:45:05ZBioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking10.1038/s41598-021-86379-92045-2322https://doaj.org/article/36e11b926bbb4575aadeaac13e8769742021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86379-9https://doaj.org/toc/2045-2322Abstract Clerodendranthus Spicatus is a traditional Dais medi-edible plant and it has been proven to have good blood glucose-lowering efficacy. However, the material basis of Clerodendranthus Spicatus has not been clarified yet and therefore needs to be determined. In this paper, the effective ingredients of this medicine were purified by high-speed counter-current chromatography. Alongside, their potential hypoglycemic activity was determined by α-glucosidase inhibitory activities in vitro and molecular docking. Finally, five compounds were purified and identified as 2-caffeoyl-L-tartaric acid (1), N-(E)-caffeoyldopamine (2), rosmarinc acid (3), methyl rosmarinate (4), 6,7,8,3′,4′-Pentamethoxyflavone (5). Examination of α-glucosidase inhibitory activity in vitro showed that 2-caffeoyl-L-tartaric acid and rosmarinic acid had a higher inhibitory activity than acarbose. Molecular docking indicated that the affinity energy of the identified compounds ranged from − 7.6 to − 8.6 kcal/mol, a more desirable result than acarbose (− 6.6 kcal/mol). Particularly, rosmarinc acid with the lowest affinity energy of − 8.6 kcal/mol was wrapped with 6 hydrogen bonds. Overall, α-glucosidase inhibitory activities and molecular docking suggested that rosmarinc acid was likely to be a promising hypoglycemic drug.Chunsheng ZhuHongjuan NiuAnzheng NieMeng BianNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Chunsheng Zhu Hongjuan Niu Anzheng Nie Meng Bian Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking
description	Abstract Clerodendranthus Spicatus is a traditional Dais medi-edible plant and it has been proven to have good blood glucose-lowering efficacy. However, the material basis of Clerodendranthus Spicatus has not been clarified yet and therefore needs to be determined. In this paper, the effective ingredients of this medicine were purified by high-speed counter-current chromatography. Alongside, their potential hypoglycemic activity was determined by α-glucosidase inhibitory activities in vitro and molecular docking. Finally, five compounds were purified and identified as 2-caffeoyl-L-tartaric acid (1), N-(E)-caffeoyldopamine (2), rosmarinc acid (3), methyl rosmarinate (4), 6,7,8,3′,4′-Pentamethoxyflavone (5). Examination of α-glucosidase inhibitory activity in vitro showed that 2-caffeoyl-L-tartaric acid and rosmarinic acid had a higher inhibitory activity than acarbose. Molecular docking indicated that the affinity energy of the identified compounds ranged from − 7.6 to − 8.6 kcal/mol, a more desirable result than acarbose (− 6.6 kcal/mol). Particularly, rosmarinc acid with the lowest affinity energy of − 8.6 kcal/mol was wrapped with 6 hydrogen bonds. Overall, α-glucosidase inhibitory activities and molecular docking suggested that rosmarinc acid was likely to be a promising hypoglycemic drug.
format	article
author	Chunsheng Zhu Hongjuan Niu Anzheng Nie Meng Bian
author_facet	Chunsheng Zhu Hongjuan Niu Anzheng Nie Meng Bian
author_sort	Chunsheng Zhu
title	Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking
title_short	Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking
title_full	Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking
title_fullStr	Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking
title_full_unstemmed	Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking
title_sort	bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on hsccc coupled with molecular docking
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/36e11b926bbb4575aadeaac13e876974
work_keys_str_mv	AT chunshengzhu bioactivityguidedseparationofpotentialaglycosidaseinhibitorfromclerodendranthusspicatusbasedonhsccccoupledwithmoleculardocking AT hongjuanniu bioactivityguidedseparationofpotentialaglycosidaseinhibitorfromclerodendranthusspicatusbasedonhsccccoupledwithmoleculardocking AT anzhengnie bioactivityguidedseparationofpotentialaglycosidaseinhibitorfromclerodendranthusspicatusbasedonhsccccoupledwithmoleculardocking AT mengbian bioactivityguidedseparationofpotentialaglycosidaseinhibitorfromclerodendranthusspicatusbasedonhsccccoupledwithmoleculardocking
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Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking

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