"VIRTUAL SCREENING STUDIES OF TWO CLOSELY RELATED WITHANOLIDES TO CONTROL CELL PROLIFERATION AND INDUCTION OF CELL SENESCENCE "

Withania somnifera, a reputed herb which is also known as Ashwagandha of the family solanaceae or nightshade family. It comprises a large number of steroidal lactones known as Withanolides which show various pharmacological activities. Withania exhibits anti-tumor, anti- inflammatory, immunomodulatory and anti-antigenic properties.To control of cell proliferation and stress resulting in induction of cellular senescence it involves proteins and hence were considered as the major tool in the present study. The objective of this study was to study the binding energy of Withania somnifera biological active compounds, and drug likeliness by insilico techniques for anticancer activity. The proteins were retrieved from PDB bank and plant data compounds are taken from a literature survey and the active constituents are alkaloids (isopellertierine, anferine), steroidal lactones (Withanolides, Withaferin A), saponins containing an additional Acyl group (Sitoindoside VII and VIII), and Withanoloides.The active constituents are docked by using AutoDock 4.2 Software with the 4 PDB IDs such as
3N8E, 3D09, 2FLE and 1AXC. From the docking results, Withanolides showing satisfactory dock score values.
These compounds are visualized by using Discovery studio 4.1 Visualizer followed by DruLiTo software which satisfies the Lipinski’s properties for all the compounds. The compounds have been showed good interactions and binding energy with the proteins.