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

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. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

In this study, the structural properties of mebendazole were extensively studied using various spectral methods. Quantum chemical calculations were performed to analyze energies, geometries, vibrational wavenumbers, and nuclear magnetic resonance of mebendazole. Molecular docking studies revealed the best binding affinity of mebendazole with 2MBC and intramolecular interactions within the compound.