Structural, Spectroscopic, NBO and Molecular Docking Analysis of 5-Nitrobenzimidazole – A DFT Approach

Abstract

Vibrational spectra of 5-nitrobenzimidazole (5NBZ) have been tested and the density functional hypothesis are carried out to guarantee the vibrational assignments. The different vibrational modes of 5NBZ are actualized by utilizing the total energy distribution (TED). The molecular optimized limits and electronic properties of 5NBZ are explored by DFT/B3LYP strategy. The molecular orbital, Mulliken’s plot, natural bond orbital (NBO) and molecular electrostatic potential (MEP) properties of 5NBZ have been studied. The theoretical UV-vis and NMR spectral analysis have been performed. The molecular docking process affirms that the 5NBZ acts as an inhibitor of EGFR and ERα proteins, which are important in breast cancer movement. Subsequently, this study clears the way for designing drugs for breast cancer action. In silico ADMET analysis has also been predicted for the molecule to evaluate its efficacy and drug-likeness.

Keywords:

• DFT calculations
• 5-nitrobenzimidazole
• NBO
• docking
• breast cancer

Acknowledgments

The authors would like to thank the management of Kalasalingam Academy of Research and Education, for providing the financial support to establish the computational research facility at the International Research Centre (IRC), Kalasalingam Academy of Research and Education.

Disclosure statement

No potential conflict of interest was reported by the authors.