In Silico approach to predict the potential binding affinity of the active Ingredient of the Macrotyloma uniflorum seed against orphan nuclear receptor
Peter Jerine S1, Kappagantu Aishwarya1, Thripureshwari V1, Dasgupta Tiasha1, Kumari Usha2, Sabina E P1*
1School of Biosciences and Technology, VIT, Vellore, India.
2Faculty of Medicine, AIMST University, Malaysia.
*Corresponding Author E-mail: email@example.com
Online published on 30 April, 2021.
Objective: Liver damage is a severe metabolic disorder which is caused due to the xenobiotic and oxidative stress. The liver plays an important role in maintaining the metabolic function of the body. Death due to hepatotoxicity is a major illness among the world's population. The aim of our study was to predict the potential binding site of the compounds of the seed Macrotyloma uniflorum against orphan nuclear receptor. Methods: The Protein Data Bank (PDB) structures of the orphan nuclear receptors were retrieved from RCSB protein databank. The PDB structure of the active compounds of the seed of Macrotyloma uniflorum was obtained using canonical smile from Corina molecular network. The molecular docking was performed using PatchDock online server. The 3D structure of the docked complex was visualized and analyzed using PyMOL molecular viewer. Results: Compared to all other ligands, a potential interaction was observed with the ligands like n hexadecanoic acid, 9, 12-Octadecadienoic acid (Z, Z)-, 2, 3-dihydroxypropyl ester, Ethyl alpha d glucopyranoside and Hexadecanoic 2 hydroxy, 1 hydroxymethyl ester. Conclusion: Through our study, we were able to predict that the ligand Ethyl alpha d glucopyranoside has good effectiveness against liver damage. This can be further studied through in vivo model.
Macrotyloma uniflorum, Hepatotoxicity, Docking, PatchDock, Ligand-receptor interaction.