摘 要
本文深入探讨了奥沙普嗪衍生物的药理活性及其结构优化策略，旨在通过系统研究为新型抗炎药物的开发提供科学依据。奥沙普嗪作为传统非甾体抗炎药，虽具有显著的抗炎、镇痛和解热作用，但其临床应用仍面临药效提升和副作用减少的挑战。因此，对奥沙普嗪进行结构修饰与优化成为当前研究的热点。本文首先全面概述了奥沙普嗪衍生物的分类、结构特点及其与生物活性之间的关联，为后续研究奠定了基础。随后，详细分析了奥沙普嗪的主要药理活性，包括其强大的抗炎、镇痛和解热效果，并简要介绍了其他潜在的药理活性。这些信息的梳理，为奥沙普嗪衍生物的研究提供了明确的方向。在结构优化策略部分，本文重点介绍了分子模拟与计算机辅助设计在奥沙普嗪衍生物研发中的应用，包括分子对接、药效团模型构建、虚拟筛选及量子化学预测等方法。同时，还详细讨论了结构修饰与迭代优化的具体策略，如功能基团的引入与改造、碳链长度与极性的调整、立体中心的优化等，旨在通过精细调控分子结构来提升药效并降低副作用。此外，本文还关注了构象优化与稳定性提升的重要性，通过分子动力学模拟分析构象、筛选稳定构象，并探讨了增强药物热稳定性和化学稳定性的结构改造方法。
关键词：奥沙普嗪衍生物;药理活性;结构优化;分子模拟;计算机辅助设计
Abstract
In this paper, the pharmacological activity and structural optimization strategy of oxaprazine derivatives were discussed in depth, aiming to provide scientific basis for the development of new anti-inflammatory drugs through systematic study. As a traditional non-steroidal anti-inflammatory drug, oxaprazine has significant anti-inflammatory, analgesic and antipyretic effects, but its clinical application still faces the challenge of improving efficacy and reducing side effects. Therefore, the structural modification and optimization of oxaprazine has become the focus of current research. In this paper, the classification, structural characteristics and the relationship between oxaprazine derivatives and their biological activities were summarized, which laid a foundation for further study. Subsequently, the main pharmacological activities of oxaprozine were analyzed in detail, including its powerful anti-inflammatory, analgesic and antipyretic effects, and other potential pharmacological activities were briefly described. These information provide a clear direction for the study of oxaprazine derivatives. In the part of structure optimization strategy, this paper focuses on the application of molecular simulation and computer-aided design in the development of oxaprazine derivatives, including molecular docking, pharmacophore model construction, virtual screening and quantum chemical prediction. At the same time, the specific strategies of structural modification and iterative optimization are discussed in detail, such as the introduction and modification of functional groups, the adjustment of carbon chain length and polarity, and the optimization of stereocentes, so as to enhance the efficacy and reduce the side effects through fine regulation of molecular structure. In addition, the importance of conformation optimization and stability improvement was also paid attention to in this paper. The conformation was analyzed and stable conformations were screened by molecular dynamics simulation, and structural modification methods to enhance the thermal and chemical stability of drugs were discussed.
Keywords：Oxaprazine derivatives; Pharmacological activity; Structure optimization; Molecular simulation; Computer aided design
目 录
引 言 1
第一章 奥沙普嗪衍生物概述 2
1.1 奥沙普嗪衍生物的分类与特点 2
1.2 常见的奥沙普嗪衍生物介绍 2
1.3 奥沙普嗪衍生物的生物活性与结构关系 2
第二章 奥沙普嗪的药理活性 4
2.1 抗炎作用 4
2.2 镇痛作用 4
2.3 解热作用 4
2.4 其他药理活性 5
第三章 奥沙普嗪衍生物的结构优化策略 6
3.1 分子模拟与计算机辅助设计 6
3.2 结构修饰与迭代优化 6
3.3 构象优化与稳定性提升 8
3.4 多尺度计算策略与高通量筛选 9
结 论 11
参考文献 12
致 谢 13
