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.

已经使用密度泛函理论和分子对接方法以及非共价相互作用研究了 (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine) 分子。B3LYP/6-311++G ^**和 HF/6-311++G ^**分子构象分析水平已经完成。使用 B3LYP 函数计算的结构参数与实验数据的比较表明它们具有良好的一致性。已经使用多种技术分析了吗啡结构中的弱分子间相互作用。已进行 Hirshfeld 表面研究以识别不同的分子间相互作用（主要是氢键）和 … π 堆积相互作用。拓扑（AIM、ELF、LOL）和非共价（RDG、IRI、DORI）相互作用的分析分别揭示了基于电子定位密度和色标指示剂的不同类别的分子间和分子内接触。已经进行了分子对接研究，以检查使用 1DLO（癌性）、2BK3（帕金森）、3LN1（炎症）、4HOE（微生物）和 5 K95（精神分裂症）酶。分析表明，吗啡结构不仅可以用于镇痛，还可以用于疾病的治疗。所研究的化合物与单胺氧化酶 B (MOAB) 一起显示出良好的结果，得分为 -105.04 kcal/mol。