Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges
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 resear...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-03-01
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| Series: | Pharmaceutics |
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| Online Access: | https://www.mdpi.com/1999-4923/17/3/315 |
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| author | Ban Chen Shuangshuang Liu Huiyin Xia Xican Li Yingqing Zhang |
| author_facet | Ban Chen Shuangshuang Liu Huiyin Xia Xican Li Yingqing Zhang |
| author_sort | Ban Chen |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-1ed3f312bfc84ae3887f11e3b7fef244 |
| institution | Kabale University |
| issn | 1999-4923 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceutics |
| spelling | doaj-art-1ed3f312bfc84ae3887f11e3b7fef2442025-08-20T03:43:10ZengMDPI AGPharmaceutics1999-49232025-03-0117331510.3390/pharmaceutics17030315Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and ChallengesBan Chen0Shuangshuang Liu1Huiyin Xia2Xican Li3Yingqing Zhang4Key Laboratory of Fermentation Engineering (Ministry of Education), Cooperative Innovation Centre of Industrial Fermentation (Ministry of Education & Hubei Province), Hubei University of Technology, Wuhan 430068, ChinaKey Laboratory of Fermentation Engineering (Ministry of Education), Cooperative Innovation Centre of Industrial Fermentation (Ministry of Education & Hubei Province), Hubei University of Technology, Wuhan 430068, ChinaKey Laboratory of Fermentation Engineering (Ministry of Education), Cooperative Innovation Centre of Industrial Fermentation (Ministry of Education & Hubei Province), Hubei University of Technology, Wuhan 430068, ChinaSchool of Chinese Herbal Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006, ChinaKey Laboratory of Fermentation Engineering (Ministry of Education), Cooperative Innovation Centre of Industrial Fermentation (Ministry of Education & Hubei Province), Hubei University of Technology, Wuhan 430068, ChinaChinese 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.https://www.mdpi.com/1999-4923/17/3/315computer-aided techniquescomputational chemistryinformaticsartificial intelligencetraditional Chinese medicine |
| spellingShingle | Ban Chen Shuangshuang Liu Huiyin Xia Xican Li Yingqing Zhang Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges Pharmaceutics computer-aided techniques computational chemistry informatics artificial intelligence traditional Chinese medicine |
| title | Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges |
| title_full | Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges |
| title_fullStr | Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges |
| title_full_unstemmed | Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges |
| title_short | Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges |
| title_sort | computer aided drug design in research on chinese materia medica methods applications advantages and challenges |
| topic | computer-aided techniques computational chemistry informatics artificial intelligence traditional Chinese medicine |
| url | https://www.mdpi.com/1999-4923/17/3/315 |
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