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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Title	From LC-MS/MS metabolomics profiling of Kanchanara Guggulu to molecular docking and dynamics simulation of quercetin pentaacetate with aldose reductase
Authors	Santosh Kumar Behera¹, Prashant Kumar Modi¹, Gayathree Karthikkeyan¹, Sameera Krishna Pervaje², Ravishankar Pervaje³, Rajesh Raju¹, Thottethodi Subrahmanya Keshava Prasad^1,, and Yashwanth Subbannayya^1,#,
Affiliation	¹Center for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, India; ²Yenepoya Medical College, Yenepoya (Deemed to be University), Mangalore 575018, India; ³Sushrutha Ayurveda Hospital, Bolwar, Puttur 574201, India; #Current address: Centre of Molecular Inflammation Research (CEMIR), Department of Clinical and Molecular Medicine (IKOM), Norwegian University of Science and Technology, N-7491 Trondheim, Norway; ^*Correspondence to Thottethodi Subrahmanya Keshava Prasad and Yashwanth Subbannayya
Email	Email: keshav@yenepoya.edu.in and yashwanth.subbannayya@gmail.com
Article Type	Research Article
Date	Received October 1, 2021; Revised October 18, 2021; Accepted October 18, 2021, Published November 30, 2021
Abstract	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.
Keywords	LC-MS/MS, phytochemicals, aldose reductase inhibitor, Systems Biology
Citation	Behera et al. Bioinformation 17(11): 911-915 (2021)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.