Chen Ban, Liu Shuangshuang, Xia Huiyin, Li Xican, Zhang Yingqing
Key Laboratory of Fermentation Engineering (Ministry of Education), Cooperative Innovation Centre of Industrial Fermentation (Ministry of Education & Hubei Province), Hubei University of Technology, Wuhan 430068, China.
School of Chinese Herbal Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006, China.
Pharmaceutics. 2025 Mar 1;17(3):315. doi: 10.3390/pharmaceutics17030315.
Chinese materia medica (CMM) refers to the medicinal substances used in traditional Chinese medicine. In recent years, CMM has become globally prevalent, and scientific research on CMM has increasingly garnered attention. Computer-aided drug design (CADD) has been employed in Western medicine research for many years, contributing significantly to its progress. However, the role of CADD in CMM research has not been systematically reviewed. This review briefly introduces CADD methods in CMM research from the perspectives of computational chemistry (including quantum chemistry, molecular mechanics, and quantum mechanics/molecular mechanics) and informatics (including cheminformatics, bioinformatics, and data mining). Then, it provides an exhaustive discussion of the applications of these CADD methods in CMM research through rich cases. Finally, the review outlines the advantages and challenges of CADD in CMM research. In conclusion, despite the current challenges, CADD still offers unique advantages over traditional experiments. With the development of the CMM industry and computer science, especially driven by artificial intelligence, CADD is poised to play an increasingly pivotal role in advancing CMM research.
中药是指在传统中医中使用的药物物质。近年来，中药在全球范围内日益流行，对中药的科学研究也越来越受到关注。计算机辅助药物设计（CADD）已在西药研究中应用多年，为其发展做出了重大贡献。然而，CADD在中药研究中的作用尚未得到系统的综述。本综述从计算化学（包括量子化学、分子力学和量子力学/分子力学）和信息学（包括化学信息学、生物信息学和数据挖掘）的角度简要介绍了CADD在中药研究中的方法。然后，通过丰富的案例对这些CADD方法在中药研究中的应用进行了详尽的讨论。最后，综述概述了CADD在中药研究中的优势和挑战。总之，尽管目前存在挑战，但CADD相对于传统实验仍具有独特优势。随着中药产业和计算机科学的发展，特别是在人工智能的推动下，CADD有望在推进中药研究中发挥越来越关键的作用。
