Design and Optimization of Quinazoline Derivatives as Potent EGFR Inhibitors for Lung Cancer Treatment: A Comprehensive QSAR, ADMET, and Molecular Modeling Investigation.

ABSTRACT: The epidermal growth factor receptor (EGFR) is part of a protein family that controls cell growth and development. Due to its importance, EGFR has been identified as a suitable target for creating novel drugs. For this research, we conducted a 2D-QSAR analysis on a set of 31 molecules derived from quinazoline, which exhibited inhibitory activity against human lung cancer. This investigation incorporated principal component analysis (PCA) and multiple linear regression (MLR), leading to the development of QSAR models with strong predictive capabilities (R ² = 0.745, R ²_adj = 0.723, MSE = 0.061, R ²_test = 0.941, and Q ²_cv = 0.669). The reliability of these models was confirmed through internal, external, Y-rand

SUBMITTER: Moussaoui M 

PROVIDER: S-EPMC11579736 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature