In silico Evaluation of Immuno-Modulatory Lead Molecules from Elephantopus scaber Linn. on Pro-Inflammatory Markers TNF-α and IL-1β

Introduction

Up-regulated expression of TNF-α and IL-1β is a hallmark in chronic inflammation associated pathological conditions. The World Health Organization has identified chronic inflammatory pathological conditions as a leading threat to human health. Statistics point to alarming data where 6 out of every 10 Americans are having chronic inflammatory pathological conditions. Though various therapeutic strategies targeting TNF-α and IL-1β were developed, consistent reporting on side effects was the major hindrance. Hence, there is a need for newer and better therapeutic molecules targeting pro-inflammatory markers.

Objectives

In the present study, anti-inflammatory property of phyto-constituents identified from Elephantopus scaber is analyzed for its inhibitory effect on TNF-α and IL-1β through molecular docking.

Materials and Methods

The chemical components in the bioactive fraction of Elephantopus scaber were identified by UPLC-MS-QTOF and molecular docking was performed with the identified molecules to understand its interaction with pro-inflammatory markers. The 11 ligand molecules were docked with optimized and energy minimized crystal structure of TACE, 2OI0 and IL-1β, 5R8Q. Their binding affinities were compared with Rolipram and Indomethacine - the positive controls.

Results

The binding affinities of the ligands towards 2OI0 and 5R8Q were analyzed and ranked according to their lower energies. Ligand molecules identified in ES1 was found to have better binding efficacy comparing to Ononin and piperine.

Conclusion

The molecular docking studies have revealed possible bioactive lead molecules which can be further exploited for developing anti-inflammatory drugs.