Yu Zhuo, Kang Xiaoning, Si Jialin, Ping Ruijing, Yan Xia, Wu Xiaoke, Huang Jing, Wu Li-An
State Key Laboratory of Oral & Maxillofacial Reconstruction and Regeneration, National Clinical Research Center for Oral Diseases, Shaanxi Clinical Research Center for Oral Diseases, Department of Pediatric Dentistry, School of Stomatology, The Fourth Military Medical University, Xi'an 710032, China.
Department of Neurobiology, School of Basic Medical Sciences, The Fourth Military Medical University, Xi'an 710032, China.
ACS Omega. 2025 Mar 14;10(11):11439-11453. doi: 10.1021/acsomega.4c11486. eCollection 2025 Mar 25.
Pulpitis is a common oral disease associated with severe pain, which is often accompanied by sleep disturbances and anxiety-like symptoms. There is currently no specific analgesic medication available to alleviate pulpitis-induced pain. In the current study, we applied transcriptomics to conduct a bioinformatics screening of the trigeminal ganglion (TG) and the medullary dorsal horn (MDH) over a 7-day period of pulp exposure, aiming to identify key differentially expressed genes (DEGs). We identified three key DEGs in the TG and three in the MDH, which are primarily involved in pathways related to immune responses, inflammatory responses, and neuroactive ligand-receptor interactions. Potential drug candidates were pinpointed through virtual screening of key DEGs, followed by molecular docking and molecular dynamics analysis. Notably, , which encodes the mu-opioid receptor, exhibited significant expression differences in both the TG and MDH. Further virtual screening and molecular dynamics analysis identified C13H10Cl3N7O3S2 as the most promising lead compound, suggesting that it may be an effective drug molecule targeting , thus laying the foundation for subsequent experimental validation. This finding offers a new strategy for pain management targeting and opens up a pathway for the development of novel therapeutic drugs.
牙髓炎是一种伴有剧痛的常见口腔疾病,常伴有睡眠障碍和焦虑样症状。目前尚无特效镇痛药物可缓解牙髓炎引起的疼痛。在本研究中,我们应用转录组学对牙髓暴露7天期间的三叉神经节(TG)和延髓背角(MDH)进行生物信息学筛选,旨在鉴定关键差异表达基因(DEG)。我们在TG中鉴定出3个关键DEG,在MDH中鉴定出3个关键DEG,它们主要参与与免疫反应、炎症反应和神经活性配体-受体相互作用相关的通路。通过对关键DEG进行虚拟筛选,随后进行分子对接和分子动力学分析,确定了潜在的候选药物。值得注意的是,编码μ-阿片受体的 在TG和MDH中均表现出显著的表达差异。进一步的虚拟筛选和分子动力学分析确定C13H10Cl3N7O3S2为最有前景的先导化合物,表明它可能是一种靶向 的有效药物分子,从而为后续实验验证奠定基础。这一发现为针对 的疼痛管理提供了新策略,并为新型治疗药物的开发开辟了一条途径。