Non covalent interactions and molecular docking studies on morphine compound

Abstract The (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods and non covalent interactions. The conformational analysis of the molecule at the B3LYP/6−311++G** and HF/6−311++G** levels has been made. The comparison of the structural parameters computed using the B3LYP function with the experimental data has revealed their good agreement. The weak intermolecular interactions in the morphine structure have been analyzed using several techniques. The Hirshfeld surface study has been carried out to identify the diverse intermolecular interactions (mainly hydrogen bonds) and the … π stacking interactions. The analysis of the topological (AIM, ELF, LOL) and non covalent (RDG, IRI, DORI) interactions has revealed different categories of inter- and intramolecular contacts on the basis of the electron localization density and color scale indicator, respectively. The molecular docking study has been carried out to examine the possibility of biological application of the title conformer using the 1DLO (cancerous), 2BK3 (Parkinson), 3LN1 (inflammatory), 4HOE (microbial), and 5 K95 (schizophrenia) enzymes. The analysis has shown that the morphine structure can be used not only in analgesia, but also in the treatment of diseases. The investigated compound has shown good results with monoamine oxidase B (MOAB) at a score of −105.04 kcal/mol.