Central Research Laboratory, K.S. Hegde Medical Academy, Nitte (Deemed to be University), Mangalore-575018, Karnataka, India.
Center for Bioinformatics, Nitte (Deemed to be University), Mangalore-575018, Karnataka, India.
Curr Drug Discov Technol. 2023;20(1):e250822207996. doi: 10.2174/1570163819666220825141356.
The bioactive constituents from Zingiber officinale (Z. officinale) have shown a positive effect on neurodegenerative diseases like Alzheimer's disease (AD), which manifests as progressive memory loss and cognitive impairment.
This study investigates the binding ability and the pharmaco-therapeutic potential of Z. officinale with AD disease targets by molecular docking and molecular dynamic (MD) simulation approaches.
By coupling enormous available phytochemical data and advanced computational technologies, the possible molecular mechanism of action of these bioactive compounds was deciphered by evaluating phytochemicals, target fishing, and network biological analysis.
As a result, 175 bioactive compounds and 264 human target proteins were identified. The gene ontology and Kyoto Encyclopaedia of Genes and Genomes pathway enrichment analysis and molecular docking were used to predict the basis of vital bioactive compounds and biomolecular mechanisms involved in the treatment of AD. Amongst selected bioactive compounds, 10- Gingerdione and 1-dehydro-[8]-gingerdione exhibited significant anti-neurological properties against AD targeting amyloid precursor protein with docking energy of -6.0 and -5.6, respectively.
This study suggests that 10-Gingerdione and 1-dehydro-[8]-gingerdione strongly modulates the anti-neurological activity and are associated with pathological features like amyloid-β plaques and hyperphosphorylated tau protein are found to be critically regulated by these two target proteins. This comprehensive analysis provides a clue for further investigation of these natural compounds' inhibitory activity in drug discovery for AD treatment.
姜黄（Zingiber officinale）中的生物活性成分对阿尔茨海默病（AD）等神经退行性疾病有积极影响，其表现为进行性记忆丧失和认知障碍。
本研究通过分子对接和分子动力学（MD）模拟方法，研究姜黄与 AD 疾病靶点的结合能力和药物治疗潜力。
通过结合大量可用的植物化学数据和先进的计算技术，通过评估植物化学物质、靶点捕捞和网络生物学分析，揭示这些生物活性化合物的可能作用机制。
结果确定了 175 种生物活性化合物和 264 个人类靶蛋白。基因本体论和京都基因与基因组百科全书通路富集分析以及分子对接用于预测重要生物活性化合物的基础和涉及 AD 治疗的生物分子机制。在所选择的生物活性化合物中，10-姜烯酮和 1-去氢-[8]-姜烯酮对靶向淀粉样前体蛋白的 AD 具有显著的神经保护特性，对接能分别为-6.0 和-5.6。
本研究表明，10-姜烯酮和 1-去氢-[8]-姜烯酮强烈调节神经保护活性，与淀粉样β斑块和过度磷酸化的 tau 蛋白等病理特征有关，这两种靶蛋白被发现对其具有关键调节作用。这项综合分析为进一步研究这些天然化合物在 AD 治疗药物发现中的抑制活性提供了线索。
