Non covalent interactions and molecular docking studies on morphine compound

The (5 alpha,6 alpha)-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 center dot center dot center dot pi 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. (C) 2021 Published by Elsevier B.V. on behalf of King Saud University.

Automated summary

The study utilized density functional theory and molecular docking methods to investigate the conformation of morphine molecule and its weak intermolecular interactions. Results showed that morphine can be used not only for analgesia, but also for treating diseases, particularly in its interaction with monoamine oxidase B (MOAB) with a score of -105.04 kcal/mol.