Li Linwei, Liu Songtao, Wang Bi, Liu Fei, Xu Shu, Li Pirui, Chen Yu
Jiangsu Key Laboratory for the Research and Utilization of Plant Resources, Institute of Botany, Jiangsu Province and Chinese Academy of Sciences, Nanjing 210014, China.
Jiangsu Province Engineering Research Center of Eco-Cultivation and High-Value Utilization of Chines Medicinal Materials, Institute of Botany, Jiangsu Province and Chinese Academy of Sciences, Nanjing 210014, China.
Int J Mol Sci. 2023 Sep 11;24(18):13953. doi: 10.3390/ijms241813953.
Small molecule kinase inhibitors (SMKIs) are of heightened interest in the field of drug research and development. There are 79 (as of July 2023) small molecule kinase inhibitors that have been approved by the FDA and hundreds of kinase inhibitor candidates in clinical trials that have shed light on the treatment of some major diseases. As an important strategy in drug design, computer-aided drug design (CADD) plays an indispensable role in the discovery of SMKIs. CADD methods such as docking, molecular dynamic, quantum mechanics/molecular mechanics, pharmacophore, virtual screening, and quantitative structure-activity relationship have been applied to the design and optimization of small molecule kinase inhibitors. In this review, we provide an overview of recent advances in CADD and SMKIs and the application of CADD in the discovery of SMKIs.
小分子激酶抑制剂（SMKIs）在药物研发领域备受关注。截至2023年7月，已有79种小分子激酶抑制剂获得美国食品药品监督管理局（FDA）批准，还有数百种激酶抑制剂候选药物正在临床试验中，为一些重大疾病的治疗带来了曙光。作为药物设计中的一项重要策略，计算机辅助药物设计（CADD）在小分子激酶抑制剂的发现中发挥着不可或缺的作用。对接、分子动力学、量子力学/分子力学、药效团、虚拟筛选和定量构效关系等CADD方法已应用于小分子激酶抑制剂的设计和优化。在本综述中，我们概述了CADD和小分子激酶抑制剂的最新进展以及CADD在小分子激酶抑制剂发现中的应用。
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