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三磷酸腺苷结合盒式(ATP binding cassete,ABC)转运体是一类与生物体的生理过程和疾病密切相关的膜蛋白,它们利用水解ATP释放的能量实现底物的跨膜转运。虽然研究者已对ABC转运体进行了广泛而深入的研究,但是由于ABC转运体结构的复杂性,导致许多实验技术在ABC转运体的研究中受到较大限制。分子模拟技术可以弥补实验技术的不足,已成为不可或缺的研究工具。本文综述了近年来分子模拟技术同源模建、分子对接和分子动力学模拟在ABC转运体的三维结构模建,底物结合位点确定以及构象转换分子机理的解析等研究领域的最新进展。最后总结了分子模拟技术在ABC转运体研究中所遇到的挑战和拟解决办法。
ATP-binding cassete (ABC) transporters are a group of membrane proteins that are closely related to physiological processes and diseases of organisms. They utilize the energy released by hydrolysis of ATP to transport substrates across the membrane. Although researchers have conducted extensive and in-depth studies of ABC transporters, due to the complexity of ABC transporter structures, many experimental techniques have been limited in the study of ABC transporters. Molecular simulation technology can make up for the lack of experimental techniques, has become an indispensable research tool. This review summarizes recent advances in molecular modeling techniques such as homology modeling, molecular docking and molecular dynamics modeling in the field of three-dimensional structure modeling of ABC transporters, determination of substrate binding sites and the analysis of the molecular mechanism of conformational transitions. Finally, the challenges and proposed solutions to the molecular modeling of ABC transporters are summarized.