A library of thirty-one quinazoline derivatives was assessed as potential inhibitors of epidermal growth factor receptor kinase (EGFR) using 3D-QSAR methods, namely Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). Training and test sets were generated by aligning the molecules to the lowest-energy conformer of the most active compound. The optimized models exhibited strong statistical performance, with R² values of 0.981 (CoMFA) and 0.978 (CoMSIA), and cross-validation coefficients (Q²) of 0.645 and 0.729, respectively. External validation confirmed their predictive power, yielding R² values of 0.929 and 0.909. Guided by these models, eighteen new quinazoline candidates were designed and evaluated for drug likeness and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties using in silico approaches. Molecular docking and molecular dynamics simulations highlighted the binding features and stability of these derivatives, with compound Pred65 demonstrating superior affinity and stability compared to Erlotinib. Collectively, the study provides valuable insights for the optimization of quinazoline scaffolds as EGFR inhibitors, supporting the development of promising anticancer leads.

This work presents a detailed study of p-SnS/n-CdS heterojunction solar cells with Al–ZnO/i-ZnO window layers, combining numerical simulations with impedance spectroscopy for an in-depth investigation of the mechanisms limiting the performance of these solar cells.

The controlled slow evaporation process conducted at room temperature has yielded a novel hybrid material designated as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (C₅H₁₄NO⁺, H₂PO₄⁻), cultivated through the solution growth method. X-ray crystallography analysis indicates that the material adopts a triclinic structure with a filling rate of P\(\stackrel{-}{1}\)and a Z value of 2. This hybrid material exhibits significant absorption characteristics in the middle and far ultraviolet regions, UV-visible spectroscopy revealed that it remained transparent in the visible and near-visible ultraviolet domains. The various vibration modes were examined using FT-IR spectroscopy, and their relationships with the functional groups of the related structure were determined. Two- and three-dimensional fingerprint maps, along with three-dimensional using crystal Structures through Hirshfeld Surface Analysis, elucidate that O•••H and H•••H interactions dominate the structure, constituting the major proportions of 49.40% and 50.40%, respectively. Hirshfeld surfaces were employed to investigate intermolecular hydrogen bonding specifically within single phosphate groups. Fingerprint plots derived from the Hirshfeld surface were utilized to assess the pertinent percentages of hydrogen bonding interactions, with 80.6% of them being attributed to a fragment patch. This discovery holds potential implications for the future design and synthesis of large nonlinear optical (NLO) hybrid crystals.