Faculty of Chemistry and Chemical Engineering, University of Maribor, SI-2000 Maribor, Slovenia.
Theoretical Molecular Biophysics Group, Department of Physics, Freie Universität Berlin, 14195 Berlin, Germany.
Int J Mol Sci. 2021 Dec 12;22(24):13353. doi: 10.3390/ijms222413353.
Opioid receptors are G-protein-coupled receptors (GPCRs) part of cell signaling paths of direct interest to treat pain. Pain may associate with inflamed tissue characterized by acidic pH. The potentially low pH at tissue targeted by opioid drugs in pain management could impact drug binding to the opioid receptor, because opioid drugs typically have a protonated amino group that contributes to receptor binding, and the functioning of GPCRs may involve protonation change. In this review, we discuss the relationship between structure, function, and dynamics of opioid receptors from the perspective of the usefulness of computational studies to evaluate protonation-coupled opioid-receptor interactions.
阿片受体是 G 蛋白偶联受体 (GPCR)，是直接参与治疗疼痛的细胞信号通路的一部分。疼痛可能与炎症组织有关，炎症组织的特点是 pH 值较低。在疼痛管理中，阿片类药物靶向的组织中潜在的低 pH 值可能会影响药物与阿片受体的结合，因为阿片类药物通常具有一个质子化的氨基，有助于与受体结合，而 GPCR 的功能可能涉及质子化的变化。在这篇综述中，我们从计算研究评估质子偶联阿片受体相互作用的有用性的角度讨论了阿片受体的结构、功能和动力学之间的关系。
