Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER‐α, PR, and EGFR Receptors in the Breast Cancer

Abstract

Carvacrol is a phenol monoterpene found in aromatic plants specially in Lamiaceae family, which has been evaluated in an experimental model of breast cancer. However, any proposed mechanism based on its antitumor effect has not been reported. In our previous study, carvacrol showed a protective effect on 7,12-dimethylbenz[α]anthracene- (DMBA-) induced breast cancer in female rats. The main objective in this research was to evaluate by using in silico study the carvacrol on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR receptors involved in breast cancer progression by docking analysis, molecular dynamic, and drug-likeness evaluation. A multilevel computational study to evaluate the antitumor potential of carvacrol focusing on the main targets involved in the breast cancer was carried out. The in silico study starts with protein-ligand docking of carvacrol followed by ligand pathway calculations, molecular dynamic simulations, and molecular mechanics energies combined with the Poisson–Boltzmann (MM/PBSA) calculation of the free energy of binding for carvacrol. As result, the in silico study led to the identification of carvacrol with strong binding affinity on mTOR receptor. Additionally, in silico drug-likeness index for carvacrol showed a good predicted therapeutic profile of druggability. Our findings suggest that mTOR signaling pathway could be responsible for its preventive effect in the breast cancer.

Effect of Microfluidization on the Volatiles and Antibacterial, Antifungal, and Cytotoxic Activities of Algerian Satureja hortensis L. Oil-Loaded Nanoemulsions: In Vitro and In Silico Study

“…Additionally, carvacrol exhibits high human intestinal absorption, making it a viable option for oral administration. The ADME analysis of this study is consistent with previous research done by Herrera-Calderon et al, who studied the mechanism of action of carvacrol on different receptors involved in breast cancer progression and its potential as an anticancer agent. Given these pharmacokinetic properties, carvacrol could be a promising therapeutic alternative for antibacterial or antifungal treatments.…”

Synthesis, Characterization, and Preliminary In Vitro Cytotoxic Evaluation of a Series of 2-Substituted Benzo [d] [1,3] Azoles

“…These tridimensional structures were taken from PDB codes 3ERT [ 59 ], 4OAR [ 60 ], 2J6M [ 61 ], and 4DRH [ 62 ]. These structures were used as a target in previous computational works related with anticancer activity [ 63 , 64 , 65 ]. The receptors files were prepared in the graphic interface Auto-Dock Tools 1.4.5 (ADT) [ 56 ] where the water molecules were removed, and all hydrogens atoms were properly added, and nonpolar hydrogen were merged to carbon atoms.…”