Quantum chemical calculations on sparfloxacin and boron complexes

Abstract

Density functional theory calculations were performed with M06-2X/6-31+G(d) to examine the structural and spectral features of sparfloxacin and its boron complexes and to reveal their non-linear optical and biological activities. The molecular electrostatic potential analysis was carried out on the deprotonated sparfloxacin system using ESP charge analyses to examine the surface reactivity and to show. Our results suggest that quantum chemical parameter rankings were indicated that dibromosparfloxacinateboron(III) complex could be a good candidate for NLO applications. Furthermore, molecular docking calculations between boron complexes and proteins (ID: 2ITN and 2ITV) were performed. As a result, the hydrogen bond (F atom – “A-745: LYS-2HZ”) between complex (1) and 2ITN was determined. The interaction energies between difluorosparfloxacinateboron(I) and target proteins (2ITN and 2ITV) were calculated as −473.4 and −335.9 kJ mol−1, respectively. This complex was found as the best drug candidate for lung cancer.