Curcuma Longa Phytocompounds: An in Silico Analysis Aimed at Targeting the EGFR Protein as a Potential Anti-cancer Agent

Abstract

>Background: Curcumin, a well-known phytocompound in turmeric, has demonstrated anti-cancer properties. However, its therapeutic efficacy is often limited. Additionally, Epidermal Growth Factor Receptor (EGFR) is frequently overexpressed in various cancers, making it a promising target for novel drug development. This study aims to utilise in silico analysis to identify potential anti-cancer agents within the phytocompounds of Curcuma longa (turmeric) that target the EGFR protein. The objective of this research is to investigate the binding interactions between curcumin and other Curcuma longa phytocompounds with the EGFR protein through computational modelling. Methods: Curcumin and paclitaxel (standard drug) were chosen as ligands and retrieved from PubChem. The researchers obtained the 3D structure of the EGFR protein from the Protein Data Bank (PDB) and prepared it for docking simulations. To assess curcumin’s drug-likeness and potential safety profile, online tools were utilised: SWISSADME analysed its ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties, and ProTox-II evaluated its predicted toxicity. Finally, molecular docking simulations using Pyrx software were performed to predict how curcumin interacts with the EGFR protein. This computational approach helps predict how well a small molecule (ligand) like curcumin binds to a larger molecule (protein) like the EGFR receptor. Results: In silico analysis predicted favourable drug-like properties and a potentially safer profile for curcumin compared to paclitaxel. Curcumin exhibited high gastrointestinal absorption, adhered to Lipinski’s rule, and lacked predicted hepatotoxicity or carcinogenicity. The molecular docking binding energy for curcumin was –5.64 as compared to –3.85 for paclitaxel. Conclusion: This in silico investigation identified the potential for curcumin to target the EGFR protein, a promising strategy for cancer treatment. Curcumin displayed favourable drug-like properties and a potentially safer profile compared to the reference drug paclitaxel. However, in-vitro and in-vivo experiments are crucial to validate these findings and assess curcumin’s efficacy as a potential anti-cancer agent.