Ethnomedicine claim directed in-silico prediction of epidermal growth factor receptor kinase antagonist: an untapped reservoir of prospective anticancer agents

The epidermal growth factor receptor (EGFR) is a tyrosine kinase (TK) that belongs to the ErbB family and governs important cellular functions like reproduction, survival, motility, and differentiation. Overexpression, intensification, and alteration of EGFR occur in a wide range of human malignancies and are associated with tumor progression and decreased anticancer drug sensitivity. As a result, EGFR has been identified as one of the primary anticancer targets. As cancer is more likely to be poorly understood in traditional medical practices, the extrapolation of an ethnomedicine-led strategy to identifying and prioritizing anticancer medicinal plants has been questioned. Nonetheless, given the challenges of developing innovative anticancer drugs that are effective, safe, inexpensive, and widely available, ethnomedicinal studies play critical roles in identifying relevant medicinal plants that can be further investigated. This study employed pharmacophore modeling, molecular docking, and molecular dynamics simulation to develop an effective agent as an inhibitor for EGFR. The final findings revealed that the selected bioactive compound stabilized the EGFR protein. The optimum orientations of the various inhibitors was Friedelin and it was chosen and subjected, along with the FDA-approved drug, to molecular dynamics modeling to determine the molecular interaction of the medication with various mutational sites in order to deduce the suitable orientation for the inhibitors. The study also attest to the ethnomedicinal claims that ethnomedicinal plants played a huge role in anticancer drug discovery and that their exploration can change the bleak picture cancer paints in our societies today.