COMPREHENSIVE STRATEGY FOR INVESTIGATING THE ANTI-BREAST CANCER EFFICACY OF AYURVEDIC BOTANICALS TARGETING EPIDERMAL GROWTH FACTOR RECEPTOR THROUGH NETWORK ETHNOPHARMA-COLOGY, MOLECULAR DOCKING, AND ADMET ANALYSIS

Abstract

There is enough evidence to suggest that the epidermal growth factor receptor contributes to the onset and metastasis of breast cancer.  Consuming sufficient amounts of natural chemicals produced from plants has been shown in both in vitro and in vivo studies to reduce the mortality and recurrence rates of breast cancer. Data for the network was gathered from the databases Dr. Duke's, IMPPAT, PubChem, Binding DB, UniProt, and DisGeNET.   The network was designed using the Cytoscape tool.  PyRx software was used to conduct docking studies with EGFR on bioactives that were screened using a polypharmacology approach and had a similarity index greater than 0.6.  Following that, the ligands that had a sufficient docking score were examined further for the investigation of molecular docking interactions. Ashwagandh, Shatavari, Neem, Alsi seeds, Methi, Haldi, Ghritkumari, Yashtimadhu, and Kadi Patta were the sources of 3, 11, 3, 5, 14, 14, 4, 19, and 2 bioactives, respectively that interacted with EGFR with a similarity value of 0.6 or higher. The binding energies and interactions of the ligands were found to be reasonably good when the top molecules with apigenin (-6.56 kcal/mol), campesterol (-8.43 kcal/mol), diosgenin (-7.82 kcal/mol), genistein (-6.81 kcal/mol), prunetin (-6.87 kcal/mol), quercetin (7.28 kcal/mol), racemolol (-7.30 kcal/mol), beta-sitosterol (-7.47 kcal/mol), sominone (-7.66 kcal/mol), and syringetin (-6.87 kcal/mol) were docked against the target EGFR. An in silico molecular mechanism of EGFR inhibition by a variety of bioactive phytoconstituents from certain botanicals was clarified by the study.