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

Santosh Kumar Behera; Prashant Kumar Modi; Gayathree Karthikkeyan; Sameera Krishna Pervaje; Ravishankar Pervaje; Rajesh Raju; Thottethodi Subrahmanya Keshava Prasad; Yashwanth Subbannayya; Center for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, India

doi:10.6026/97320630017911

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

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

Santosh Kumar Behera, Prashant Kumar Modi, Gayathree Karthikkeyan, Sameera Krishna Pervaje, Ravishankar Pervaje, Rajesh Raju, Thottethodi Subrahmanya Keshava Prasad, Yashwanth Subbannayya and Center for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, India

Bioinformation, Vol.17(11), pp.911-915

30/11/2021

DOI: https://doi.org/10.6026/97320630017911

PMID: 35655904

Abstract

aldose reductase inhibitor

LC-MS

phytochemicals

Systems Biology

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.

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Title: From LC-MS/MS metabolomics profiling of Kanchanara Guggulu to molecular docking and dynamics simulation of quercetin pentaacetate with aldose reductase
Creators: Santosh Kumar Behera - Yenepoya University
Prashant Kumar Modi - Yenepoya University
Gayathree Karthikkeyan - Yenepoya University
Sameera Krishna Pervaje - Yenepoya University
Ravishankar Pervaje
Rajesh Raju - Yenepoya University
Thottethodi Subrahmanya Keshava Prasad - Yenepoya University
Yashwanth Subbannayya - Yenepoya University
Center for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, India
Publication Details: Bioinformation, Vol.17(11), pp.911-915
Publisher: Biomedical Informatics
Date published: 30/11/2021
Identifiers: 99783387902346
Academic Unit: School of Biosciences
Language: English
Resource Type: Journal article

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

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