Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method

Abstract

Diaminoethane hexanedionic acid, selected for its antibacterial property is extensively used for spectroscopic elucidations and computational aspects using density functional methods. Self-consistent field equation has been solved iteratively to reach the equilibrium geometry corresponding to the saddle point on the potential energy surface (PES). Assignments of vibrational spectra have been carried out with the aid of Normal coordinate analysis following the SQMFF methodology. NLO analysis through first order hyperpolarizability parameter helps in finding the potential of DAHA as a good NLO candidate whereas Charge delocalization and the stability of the compound was deliberated using natural bond orbital (NBO) analysis. An explicit surface analysis was carried out using the wave function analyser Multiwfn software, in order to study the reactivity of the compound. TD-DFT approach was applied to assign the electronic transition perceived in UV–visible spectrum measured experimentally. Frontier molecular orbital energy gap confirms the bioactivity of the molecule. NCI analysis gives information about inter and intra non covalent interactions and ESP is used to recognise the nucleophilic and electrophilic regions of molecule. Molecular docking was conceded with four antibacterial proteins confirm the bioactivity of molecule and drug likeness factors were calculated to comprehend the biological assets of DAHA.