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ISSN 2063-5346
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EVALUATION OF PHYTOCHEMICALS CONSTITUENTS OF GYROCARPUS ASIATICUS WILLD AND LACTUCA RUNCINATA DC FOR HEPATOPROTECTIVE ACTIVITY BY MOLECULAR DOCKING STUDY

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Surajit Maity, Gopal Krishna Padhy, Lakshmi KantaKanthal, Suman Pattanayak
» doi: 10.48047/ecb/2023.12.si4.1446

Abstract

Hepatitis, Cirrhosis of liver, fatty liver, liver disease, liver diseases caused by various drugs are now globally problem. Tumor necrosis factor (TNF-Alpha), Cyclooxygenase –II, Heme oxygenase –I play a vital role in various liver diseases. From ancient time various medicinal plants are used in various hepatic disorders. The plants of Gyrocarpus asiaticus Willd and Lactuca runcinata DC are collected and hydroalcoholic extract were prepared. Phytochemicals analysis was done by GC-MS (SHIMAZDU QP 2010 ULTRA). By Molecular docking interaction between drugs molecule and target proteins was done by various software ligand preparation by Chemdraw professional 16.0 and target protein 3D structure downloaded from PDB data bank and prepared by Autodock tools. Molecular docking and docking score was generated by Autodock vina software. From all docking score three best compounds Stigmasta-3,5-diene, Stigmasta-5,22-dien-3-ol, Tris (2,4-di-tert-butylphenyl) phosphate of Gyrocarpus asiaticus Willd and Stigmasterol, Olean-12-en-11ne,3 beta -hydroxy acetate, Germanicol of Lactuca runcinata DC were selected . By visualizing software Biovia discovery studio 2D diagram of all compounds interaction were generated. Affinity between various amino acids like Tyrosine, Glysine, Arginine , Histidine , Alanine etc interact with these phytoconstituents with conventional hydrogen bonding, Pi bonding , Alkyl bonding. Three molecules from each plant show good interaction with all target proteins. All three compounds from each plant show drug likeness properties follow Lipinskies rule of five with one violation predicted by Swiss ADME. All these compounds can show good result in In vivo hepatoprotective study. By further research process these three molecules can be used as hepatoprotective agents.

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