Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method

Abstract

Nicotinamide has been identified as an anti-oxidant, anti-inflammatory and anti-tumorigenic activity in the medical field. To evaluate the cytotoxic effects of nicotinamide against cancer cells; a detailed spectroscopic investigation was made and examined through FT-IR, FT-Raman and UV–Vis techniques. For quantum computational calculation, the DFT method was performed in order to identify the structural and vibrational assignments of the molecule on the basis of the potential energy distribution. The Time-dependent DFT method was applied to compute electronic excitation and predict UV–Vis spectra. The molecular electrostatic potential, frontier molecular orbitals, natural bond orbital, electronic localization function and localized orbital locator were analyzed to study the topological, chemical reactivity and bioactivity nature of the molecule by suitable computational techniques. The scatter plot of the reduced density gradients was constructed to predict the weak interactions. In addition to these analyses, the local reactivity descriptors like the local softness and Fukui functions were obtained. Furthermore, the molecular docking studies of the molecule were carried out to analyze the biological activity against cancer cells with the target proteins under the class of Poly (adenosine diphosphate-ribose) polymerase enzyme inhibitors and the respective docking parameters were calculated. As per the investigation, the anti-cancer activity had revealed based on molecular docking analysis and it had been identified that the nicotinamide molecule could act as a good inhibitor against cancer.