Optical spectra of EGFR inhibitor AG-1478 for benchmarking DFT functionals

Abstract Optical spectroscopy (UV-vis and fluorescence spectroscopy) is sensitive to the chemical environment conformation of fluorophores therefore, serves as an ideal probe for solvent responses. Tyrosine kinase inhibitors (TKI) such AG-1478 epidermal growth factor receptor (EGFR) when containing a quinazolinamine scaffold are fluorophores. It is, however, very important benchmark density functional theory (DFT) method against optical spectral measurements, time-dependent DFT (TD-DFT) applied. In this study, performance up 22 functionals benchmarked with respect measured spectra in dimethyl sulfoxide (DMSO) solvent. discovered combined 6-311++G(d,p) basis set, there Top Seven functionals; B3PW91, B3LYP, B3P86, BPE1BPE, APFD, HSEH1PBE, N12SX DFT-VXC identified top performers. Becke’s three-parameter exchange (B3) tends generate accurate form Best Three functionals, B3PW91 B3P86. Any further corrections CAM-B3LYP, LC-B3LYP, B3LYP-D3 result larger errors DMSO These (B3Vc) reliable tools properties TKIs therefore design new agents Stokes shift medical image applications. To obtain class 4-quinazolinamine based TKIs, it include electron correlation energy.