Analysis of Structure-Property Relationship for an Anthelmintic Drug, Mebendazole Nitrate Salt, using Density Functional Theory Approach

Various multicomponent of Mebendazole , (5-benzoyl-1H-benzimidazole- 2-yl)-carbamic acid methyl ester) (MBZ), are recognised by WHO as a synthetic anthelmintic drug. These multicomponent molecules show differences in their properties, mainly in their solubility and efficacy in controlling worm infections. These differences may be assigned to different structure of these multicomponents. Understanding of structure property relationship using theoretical investigations may provide us a way to synthesise new multicomponent of MBZ and estimating their properties. Therefore, here we report electronic and spectroscopic investigations on a new MBZ multicomponent Active Pharmaceutical Ingredient (API) Mebendazole nitrate salt (MBZ-N) using Density functional theory (DFT) approach. Becke’s three- parameter hybrid functional (B3LYP) method has been used for all computations with 6-311++G(d,p) basis set, which gives the best compromise between accuracy and computational cost.Optimized geometry was further used for the calculation of vibrational spectra and molecular reactivity properties analysis such as natural bond analysis (NBO), HOMO-LUMO, and Molecular Electrostatic Potential (MEP). To understand its bilogical activity such as protein inhibiting, the molecular docking study of the MBZ-N molecule with Tyrosine-protein kinase ABL is also reported.