Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds

Abstract

In silico analyses of new designed boron compounds were done in detail. In this study, a total of 110 compounds were investigated and optimized at B3LYP-D3/6-31G(d) level in the water. There are two compound groups in this study which are the SCUD and D groups. While the SCUD group contains newly designed boron compounds, the D group contains synthesized compounds by the third person. Spectral characterizations of the whole compounds were performed using IR and NMR spectrum. A total of eight QSAR models were derived using D-group compounds. The biological activity of boron compounds in the SCUD group was calculated, and inhibitor candidates from boron compounds were determined. Molecular docking of selected nineteen compounds was performed against the target protein. Finally, three compounds which are SCUD 28, SCUD 52, and SCUD 65 can be inhibitor candidates. They exhibit better results than that of tamoxifen which is using clinical treatment.