GC-MS analysis of the leaf extract of Swertia chirata and its In-silico binding affinity against Toxicity receptors

Objective: Swertia chirata is a medicinal plant that is found in temperate Himalayas. Swertia chirata belongs to Gentinaceae family. It is widely used in pharmaceutical industries because of its medicinal use. It is used for treating fever and various skin diseases. They are also used for the hepatitis and inflammatory diseases in many parts of the world. They are rich in flavonoids, alkaloid and terpenoids. Traditionally Swertia chirata species are used against asthma. Methods: The leaf powder of Swertia chirata was subjected to GC-MS. The 3D structure of the active ligands was obtained by using the Corina molecular network. The receptors for toxicity used are nuclear bile receptor FXR, LXR, Nf-kB. The 3D structures used here are obtained from RSCB protein databank. Patch dock server was used for carrying out the docking experiment and the docked complex obtained were analyzed by the Pymol molecular viewer. This software helps in predicting the number of hydrogen bonds and the length of ligand-receptor bond. The molecular docking is a valuable tool in drug discovery. Results and conclusion: Our research has demonstrated the potential activity of S.chirata as antioxidant activity through assays and showed potential binding affinity against toxic receptors. Further analysis on in vivo models helps in confirming the use of S.chirata as a valuable drug against toxicity.