Mushrooms are potential foods against cancer: identified by molecular docking and molecular dynamics simulation

Abstract

Epidermal Growth Factor Receptor (EGFR) is a promising drug target for the discovery of cancer chemotherapeutics. EGFR tyrosine kinase inhibitors become resistant due to mutation after a certain period of clinical application. The objective of the present study is to identify edible mushrooms as EGFR inhibitors. Structure-based VS of mushroom compounds using Autodock Vina in PyRx, re-docking of top scored hits using Autodock 4.2 were performed. Molecular dynamics (MD) was carried out with top hits to investigate the dynamic nature of the active site followed by MMPBSA binding energy calculation and ADME study. Analysis of MD results revealed the stability of Ag_76, Ag_77, Ag_88 and Ag_340 in the active site of EGFR as potential binders. Comparison of docking and MD results with known inhibitors also claimed the effectiveness of these hits. The sources of these potential hits are Polyozellus multiplex, Sarcodon imbricatus, and Cortinarius purpurascens, which may be effective as anti-cancer food after in vitro studies.

Graphical Abstract

Keywords:

• Cancer
• epidermal growth factor receptor (EGFR)
• wild edible mushrooms
• virtual screening
• molecular dynamics
• ADME study

Acknowledgements

The author SD is thankful to the National Institute of Technical Teachers Training and Research (NITTTR), Kolkata, for enrolling him in the course ‘Academic and Research Report’. The authors are also thankful to Dr. Bimal Debnath, Department of Forestry and Biodiversity, Tripura University, Agartala, Tripura, India, for providing AMBER20 software facility in order to conduct MD simulation.

Disclosure statement

No potential conflict of interest was reported by the author(s).