From LC-MS/MS metabolomics profiling of Kanchanara Guggulu to molecular docking and dynamics simulation of quercetin pentaacetate with aldose reductase

被引：2

作者：

Behera, Santosh Kumar ^{[1
]}

Modi, Prashant Kumar ^{[1
]}

Karthikkeyan, Gayathree ^{[1
]}

Pervaje, Sameera Krishna ^{[2
]}

Pervaje, Ravishankar ^{[3
]}

Raju, Rajesh ^{[1
]}

Prasad, Thottethodi Subrahmanya Keshava ^{[1
]}

Subbannayya, Yashwanth ^{[1
,4
]}

机构：

[1] Yenepoya Deemed Univ, Ctr Syst Biol & Mol Med, Yenepoya Res Ctr, Mangalore 575018, India

[2] Yenepoya Deemed Univ, Yenepoya Med Coll, Mangalore 575018, India

[3] Sushrutha Ayurveda Hosp, Bolwar 574201, Puttur, India

[4] Norwegian Univ Sci & Technol, Ctr Mol Inflammat Res CEMIR, Dept Clin & Mol Med IKOM, N-7491 Trondheim, Norway

来源：

BIOINFORMATION | 2021年 / 17卷 / 11期

关键词：

LC-MS/MS; phytochemicals; aldose reductase inhibitor; Systems Biology; IDENTIFICATION; PREDICTION;

D O I：

10.6026/97320630017911

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Kanchanara Guggulu (KG) is an important traditional medicine that is prescribed by the Ayurveda physicians for the treatment of swellings in various organs such as the thyroid, and lymph nodes. High-resolution mass-spectrometry-based metabolomics found metabolites in KG. LC-MS/MS-based metabolomics analysis of KG identified 2,579 compounds including quercetin and kaempferol derivatives. The molecular docking and dynamics analysis of quercetin pentaacetate with aldose reductase is documented for further consideration in drug discovery.

引用

页码：911 / 915

页数：5

共 32 条

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