2022/09/16 by R. Elkhalabi , A. Touimi Benjelloun, O. Daoui, R. El Mouhi , F. Barghady, K. Mkhayar, S. Elkhattabi), S. Chtita,
#3D-QSAR #CoMSIA #EGFR. #Inhibitors #Molecular Docking #non-small cell lung cancer
paper · doi:10.48317/imist.prsm/morjchem-v10i4.34498
In this work, we used the CoMSIA approach to develop a 3D-QSAR model for describing the quantitative structure-activity relationship of 51 novel compounds derived from Magnolia officinalis as potential agents against non-small cell lung cancer. The CoMSIA model developed with steric (S), electrostatic (E), hydrophobic (H), donor and acceptor hydrogen bonds (D and A) showed high efficiency in predicting pIC50 activity (R² = 0.81; Q² = 0.51; R2pred= 0.80, SEE=0.03). The predictions of the developed 3D-QSAR model were supported by a molecular docking simulation that was performed on the highest biologically active molecule in the series of molecules studied. In addition, novel molecules designed on the basis of the structural properties predicted by the CoMSIA model and molecular docking studies. In silico drug-like evaluation of novel designed molecules indicated the suitability of compounds T1, T2 and T3 for use as future drugs for the treatment of non-small cell lung cancer. Therefore, the three proposed molecular structures could be adopted as key in the development of new drugs that inhibit lung cancer cell lines by targeting the EGFR tyrosine kinase.