Research progress and challenges of molecular recognition techniques in the screening of active ingredients in...

Traditional Chinese medicine (TCM) has become an important treasure trove of natural resources for the development of new medicines due to their diverse compositions, significant therapeutic effects, and few side effects. The screening of active ingredients in TCM represents a crucial step in elucidating the material basis and mechanism of action of TCM. At present, efficient and precise molecular recognition techniques based on intermolecular interactions have been extensively employed for the identification of active ingredients in TCM. This paper presents a review of the fundamental principles underlying solution-phase/affinity ligand fishing, solid-phase/affinity ligand fishing, molecular imprinting and molecular docking techniques, with a particular focus on their applications in the screening of active ingredients in TCM. Furthermore, the paper compares the advantages and disadvantages of the various techniques and identifies the limitations of existing techniques. In conclusion, the paper identifies the prospective trajectory of molecular recognition techniques in the domain of TCM research. This paper not only provides theoretical references for the development of new methods of active ingredient screening but also helps to promote the modernization and internationalization of TCM.