Virtual screening technique to identify embelin as potent inhibitor of mortalin p-53 tumor suppressor protein.

Aanandhi, M. Vijey; Krishanmurthi, Joyita; kanthamma, S. Lakshmi; Hemalatha, C. N.

Background: Embelia schimper (E.Schimper) is a traditional, medicinal shrub of the family Primulaceae. The fruit of E. Schimper has an active constituent known as Embelin, which has a wide spectrum of therapeutic activities in conditions like cancer, diabetic and neurodegenerative diseases. It also has significant therapeutic effects as an anti helmentics, anti -inflammatory, antispermatogenic, antioxidant, antibacterial, analgesic and hepatoprotective. Objective: The objective of this study is to show that the main drawback of the anticancer drugs i.e. the Mortalin p53 interactions, which are greatly inhibited by Embelin and also activates p53 protein in tumor cells there by promoting apoptosis. Materials and Methods: In this study, the three-dimensional coordinates of the crystal structures of the Embelin p53 (PDB-ID: 5LAP, 5ABA, 5AFB and 5G4O) and Mortalin (PDB-ID: 5FOX, 5EY4) were downloaded from the RCSB protein data bank archive and used for docking studies. Auto dock was used to find the interaction site of the receptor and the protein molecule. From the docking results the compound shows satisfactory dock score values respectively. The docked compounds were visualised by using Discovery studio4.1 visualizer followed by DruLiTo software which satisfied the Lipinski's property for all compunds. Conclusion: The results have shown that Embelin successfully binds with p53 and enhances apoptosis due to its higher binding energy. Therefore mortalin cannot bind with p53 which leads to decrease amount of mortalin p53 interactions. Thus these compounds can be effectively used as drug for treating anticancer activity.

MORTALIN; PRIMULACEAE; ANTI-inflammatory agents; ANTIOXIDANTS; APOPTOSIS

Drug Invention Today, 2018, Vol 10, Issue 10, p1992

0975-7619

Academic Journal