Feng Yuyu, Yan Yumeng, He Jiahua, Tao Huanyu, Wu Qilong, Huang Sheng-You
School of Physics, Huazhong University of Science and Technology, Wuhan, Hubei 430074, PR China.
School of Physics, Huazhong University of Science and Technology, Wuhan, Hubei 430074, PR China.
Drug Discov Today. 2022 Mar;27(3):838-847. doi: 10.1016/j.drudis.2021.10.013. Epub 2021 Oct 27.
Nucleic acid (NA)-ligand interactions have crucial roles in many cellular processes and, thus, are increasingly attracting therapeutic interest in drug discovery. Molecular docking is a valuable tool for studying molecular interactions. However, because NAs differ significantly from proteins in both their physical and chemical properties, traditional docking algorithms and scoring functions for protein-ligand interactions might not be applicable to NA-ligand docking. Therefore, various sampling strategies and scoring functions for NA-ligand interactions have been developed. Here, we review the basic principles and current status of docking algorithms and scoring functions for DNA/RNA-ligand interactions. We also discuss challenges and limitations of current docking and scoring approaches.
核酸（NA）-配体相互作用在许多细胞过程中起着关键作用，因此在药物发现中越来越吸引治疗领域的关注。分子对接是研究分子相互作用的一种有价值的工具。然而，由于核酸在物理和化学性质上与蛋白质有显著差异，传统的蛋白质-配体相互作用对接算法和评分函数可能不适用于核酸-配体对接。因此，已经开发了各种用于核酸-配体相互作用的采样策略和评分函数。在此，我们综述了DNA/RNA-配体相互作用对接算法和评分函数的基本原理及现状。我们还讨论了当前对接和评分方法面临的挑战和局限性。
