Spectroscopic investigation, Hirshfeld surface analysis and molecular docking studies on mebendazole and its derivatives

• Published in: Journal of molecular structure 2021-03, Vol.1227, p.129566, Article 129566
• Main Authors: Daniel, A. Beta, Aruldhas, D., Balachandran, S., George, Jesby, Joe, I. Hubert
• Format: Article
• Language: English
• Subjects: DFT; Hirshfeld surface; Molecular docking; NBO
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.129566

•Vibrational spectral investigation of mebendazole and its derivatives have been performed.•Geometry optimization of the molecules have been carried out using DFT methods.•NBO analysis reveals the O-H...N intramolecular hydrogen bonding.•Hirshfeld surface analysis also conforms the intramolecular interactions.•Molecular docking analysis has been performed to reveal the anticancer activity. In the present study, structural properties of mebendazole have been studied extensively by different spectral methods. Quantum chemical calculations of energies, geometries, vibrational wavenumbers and nuclear magnetic resonance analysis have been carried out by density functional theory using B3LYP (Becke 3-parameter Lee Yang Parr) functional combined with 6-311++G(D,P) basis set. Natural bond orbital (NBO) analysis and frontier molecular orbitals analysis are performed at the same level of theory. Hirshfeld surface analysis of mebendazole has been carried out and the intramolecular interactions within the compound are revealed by finger print plots. Molecular docking studies have been performed for mebendazole and its five related compounds with different proteins and showed best binding affinity with 2MBC. [Display omitted]