The Efficient Activity of Glabridin and its Derivatives Against EGFRmediated Inhibition of Breast Cancer

Abstract

Background: Breast cancer (BC) is one of the most typical causes of cancer death in women worldwide. Activated epidermal growth factor receptor (EGFR) signaling has been increasingly associated with BC development and resistance to cytotoxic drugs. Due to its significant association with tumour metastasis and poor prognosis, EGFR-mediated signaling has emerged as an attractive therapeutic target in BC. Mainly in all BC cases, mutant cells over-expresses EGFR. Certain synthetic drugs are already used to inhibit the EGFR-mediated pathway to cease metastasis, with several phytocompounds also revealing great chemopreventive activities Methods: This study used chemo-informatics to predict an effective drug from some selected phytocompounds. The synthetic drugs and the organic compounds were individually screened for their binding affinities, with EGFR being the target protein using molecular docking techniques. Results: The binding energies were compared to those of synthetic drugs. Among phytocompounds, Glabridin (phytocompound of Glycyrrhiza glabra) manifested the best dock value of -7.63 Kcal/mol, comparable to that of the highly effective anti-cancer drug Afatinib. The glabridin derivatives also exhibited comparable dock values. Conclusion: The AMES properties deciphered the non-toxic features of the predicted compound. Pharmacophore modeling and in silico cytotoxicity predictions also exhibited a superior result assuring their drug likeliness. Therefore, Glabridin can be conceived as a promising therapeutic method to inhibit EGFR-mediated BC.

Interplay of precision therapeutics and MD study: Calocybe indica's potentials against cervical cancer and its interaction with VEGF via octadecanoic acid

“…Independent simulations were carried out for each complex, including the control, at a temperature of 27°C. To represent the molecular interactions, the OPLS‐2005 force field was employed, which has been described in previous studies 24‐26 . An explicit solvent model was used, utilizing SPC molecules 27,28 .…”

“…To represent the molecular interactions, the OPLS‐2005 force field was employed, which has been described in previous studies. 24 , 25 , 26 An explicit solvent model was used, utilizing SPC molecules. 27 , 28 The simulation system OCTADECANOIC ACIDs enclosed in a periodic boundary salvation box with dimensions of 10 Å × 10 Å × 10 Å.…”

Tailoring Potential Natural Compounds for the Treatment of Luminal Breast Cancer

“…Glabridin (10), a flavonoid from the root of Glycyrrhiza glabra, traditionally called licorice, has antiproliferative activity in MCF 7 cells [290], associated with oxidative stress, mitochondrial dysfunction [291], and modulation of EGFR expression [292]. Similar to glycitein (7), this flavonoid modulates ERs, with a proliferative effect at lower concentrations and an antiproliferative effect at higher concentrations [293].…”