Investigation on vibrational spectral activity and theoreticalcomputation of an anticancer drug 1-(p-toluenesulfonyl) imidazole

Vibrational spectral investigation and DFT computation have been performed on the anticancer drug 1-(p- toluenesulfonyl) imidazole (1PTSI). The structural parameters, intermolecular interactions and vibrational wavenumbers of the title molecule have been analysed with the help of B3LYP method. A detailed interpretation of the IR and Raman spectra of 1PTSI have been reported and analyzed. Vibrational modes of the title compound have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. The possible intramolecular interactions such as ICT, hyperconjucative interactions have been exposed by natural bond orbital analysis. The analysis of HOMO and LUMO gives an idea of the delocalization. The energy gap between HOMO and LUMO is found to be low and indicates electron transport in the molecule and thereby bioactivity. Effective docking of the drug molecule with different protein also enhances its bioactive nature.