Anti-microbial activity, molecular profiling, electronic properties and molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene–1,3–diol

Abstract

This study was carried out to evaluate the of 5-[1-hydroxy–2–(isopropylamino)ethyl]benzene-1,3-diol (5H2IB3D) was characterized by FT-IR, FT-Raman, UV, 1H NMR and 13C NMR spectral analysis. The optimized molecular geometry, the vibrational wave numbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory (DFT) B3LYP method with 6–311++G(d,p) basis set. The detailed interpretation of the vibrational spectra was assigned by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the headline molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. Wave functional study like electron localization function (ELF) and localized orbital locator (LOL) are analyzed. Moreover, Drug likeness properties of 5H2IB3D are predicted. To study the biological activity of the investigation of the headline molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with cardiovascular analeptic proteins.