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

doi:10.6026/97320630017911

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

Bioinformation. 2021 Nov 30;17(11):911-915. doi: 10.6026/97320630017911. eCollection 2021.

Authors

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

Affiliations

¹ Center for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore 575018, India.
² Yenepoya Medical College, Yenepoya (Deemed to be University), Mangalore 575018, India.
³ Sushrutha 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.

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; Systems Biology; aldose reductase inhibitor; phytochemicals.