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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 Behera1, Prashant Kumar Modi1, Gayathree Karthikkeyan1, Sameera Krishna Pervaje2, Ravishankar Pervaje3, Rajesh Raju1, Thottethodi Subrahmanya Keshava Prasad1,*, and Yashwanth Subbannayya1,#,*



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: keshav@yenepoya.edu.in and yashwanth.subbannayya@gmail.com


Article Type

Research Article



Received October 1, 2021; Revised October 18, 2021; Accepted October 18, 2021, Published November 30, 2021



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.



LC-MS/MS, phytochemicals, aldose reductase inhibitor, Systems Biology



Behera et al. Bioinformation 17(11): 911-915 (2021)


Edited by

P Kangueane






Biomedical Informatics



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.