Zhao Yinshen, Zhang Chaoyang, Liu Wan, Guo Zhiyuan, Zhang Yuqi, Wu Yuqi, Wei Chenyu, Wu Jianing, Yang Xianguang
College of Life Science, Henan Normal University, Xinxiang 453007, China.
State Key Laboratory Cultivation Base for Cell Differentiation Regulation, Henan Normal University, Xinxiang 453007, China.
Curr Med Chem. 2025;32(5):958-973. doi: 10.2174/0109298673258512231013060222.
The quinoline scaffold is a widely recognized heterocycle with applications across various disease categories, ranging from malaria and viral infections to bacterial infections, high cholesterol, and even tumors. Consequently, quinoline plays a crucial role in the development of new drugs, and the field greatly benefits from advancements in computer-aided drug design. This review aims to provide insights into the evolution of quinoline and its derivatives, offering a comprehensive exploration of both marketed and developing drugs. Furthermore, the function and mechanism of quinoline compounds are introduced. Many studies rely on cell experiments to demonstrate drug cytotoxicity. In the concluding section of this review, the interaction between quinoline compounds and targets is simulated using computer-aided drug design methods. A thorough analysis is conducted on the potential influencing factors affecting the binding state between quinoline compounds and targets. Notably, the Pi-Alkyl interaction emerges as a significant contributor, while hydrogen bonding is identified as a pivotal bond in these interactions. This review serves as a valuable overview of the potential contributions of quinoline compounds to cancer treatment. It seamlessly combines the essential functions of marketed quinoline drugs with the promise held by emerging quinoline-based compounds. Additionally, the simulation of interactions between quinoline compounds and proteins through computer-aided design enhances our understanding of these compounds' efficacy.
喹啉骨架是一种广泛认可的杂环，应用于各种疾病领域，从疟疾、病毒感染到细菌感染、高胆固醇，甚至肿瘤。因此，喹啉在新药开发中起着关键作用，该领域从计算机辅助药物设计的进展中受益匪浅。本综述旨在深入探讨喹啉及其衍生物的演变，全面探索已上市和正在开发的药物。此外，还介绍了喹啉化合物的功能和作用机制。许多研究依靠细胞实验来证明药物的细胞毒性。在本综述的结论部分，使用计算机辅助药物设计方法模拟了喹啉化合物与靶点之间的相互作用。对影响喹啉化合物与靶点结合状态的潜在影响因素进行了深入分析。值得注意的是，π-烷基相互作用是一个重要因素，而氢键被确定为这些相互作用中的关键键。本综述对喹啉化合物在癌症治疗中的潜在贡献进行了有价值的概述。它无缝地将已上市喹啉药物的基本功能与新兴喹啉类化合物的前景结合起来。此外，通过计算机辅助设计对喹啉化合物与蛋白质之间相互作用的模拟，增强了我们对这些化合物疗效的理解。
