Vibrational spectroscopic studies (FTIR and FT-Raman) and molecular dynamics analysis of industry inspired 3-amino-4-hydroxybenzene sulfonic acid

In the present study, structural properties of 3-amino-4-hydroxybenzene sulfonic acid (3A4HBSA) have been studied extensively utilizing Density Functional Theory (DFT) by employing three common functionals (B3LYP-D3BJ, M06–2X and APF-D). The FTIR and FT-Raman spectra of 3A4HBSA were recorded. The Vibrational frequencies of 3A4HBSA in the ground state have been calculated by using B3LYP-D3BJ method with 6–311 + g (2df,2p) basis set. The difference between the observed and scaled wavenumbers of most of the fundamentals is very small. The detailed interpretation of the infrared and Raman spectra of 3A4HBSA is also reported. The theoretical spectrograms for FTIR and FT-Raman spectra of the title molecule have also been constructed and compared with experimental spectra. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed by using Natural Bond Orbital (NBO) analyses. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Molecular docking and dynamic analyses are carried out in order to investigate the inhibitory nature of 3A4HBSA. The importance of the functional groups is proven in the molecular docking study through the interactions with human TDP1 protein.