Research on the "Spectrum-Efficacy" correlation of Traditional Chinese Medicine (TCM) involves analyzing the relationship between chemical component fingerprinting ("spectrum") and pharmacodynamic data ("efficacy") to digitally and intelligently interpret the bioactive substances in TCM. This approach aims to establish an efficacy-oriented evaluation and research system for TCM. In recent years, with the rapid development of digital intelligence technologies, significant advances have been made in methodological innovation, application expansion, and clinical translation within this field. The integration of digital intelligence technologies has facilitated the elucidation of synergistic effects in TCM multi-component systems, becoming a key driver for the modernization of traditional Chinese medicine. Currently, research on the "Spectrum-Efficacy" correlation of TCM has been widely applied in areas such as quality control of TCM, precise analysis of bioactive substances, compatibility rule studies, and new drug development. This article systematically reviews the application scenarios, technical challenges, and future directions of digital intelligence technologies in "Spectrum-Efficacy" research, aiming to provide theoretical and practical support for the modernization of TCM.

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.

Objective To investigate the spectrum-efficacy relationship between the fingerprint of green tea extract and its pharmacological effects in intervention of neovascular age-related macular degeneration(nAMD),explore the phar-macodynamic material basis,and identify key active components.Methods The fingerprint of green tea extract was es-tablished using UPLC-Q-Exactive Orbitrap MS.Hierarchical cluster analysis and orthogonal partial least squares discrimi-nant analysis were used to explore differences in chemical composition among green tea samples from different origins.A zebrafish nAMD model induced by cobalt chloride was established to evaluate the pharmacological activity of green tea ex-tract in nAMD intervention.Partial least squares regression analysis(PLSR)and grey relational analysis(GRA)were em-ployed to study the spectrum-efficacy correlation,comprehensively analyze the pharmacodynamic material basis of green tea in AMD intervention,and screen for key active components.Results A fingerprint detection method for green tea ex-tract was successfully established,and 31 chemical components were qualitatively and quantitatively characterized.Hierar-chical cluster analysis and orthogonal partial least squares discriminant analysis classified 50 batches of green tea samples into two major categories,identifying 15 key differential components.Pharmacological experiments demonstrated that green tea extract inhibited abnormal vascular growth in the zebrafish retina caused by cobalt chloride.Through PLSR and GRA,six components of green tea extract were found to be significantly correlated with pharmacological activity and showed high variable importance in projection:quinic acid,epicatechin,gallocatechin,epigallocatechin,gallocatechin gal-late,and epigallocatechin gallate.Conclusion This study comprehensively characterized 31 chemical components in green tea.Based on the nAMD zebrafish model and spectrum-effect correlation theory,PLSR and GRA analyses were ap-plied to accurately identify quinic acid,epicatechin,gallocatechin,epigallocatechin,gallocatechin gallate,and epigallocate-chin gallate as the key effective substances in green tea for intervening in nAMD.This provides a foundation for the devel-opment of new drugs with therapeutic potential against nAMD,and offers data support for establishing a comprehensive quality evaluation system for green tea.

Objective To investigate the spectrum-efficacy relationship between the fingerprint of green tea extract and its pharmacological effects in intervention of neovascular age-related macular degeneration(nAMD),explore the phar-macodynamic material basis,and identify key active components.Methods The fingerprint of green tea extract was es-tablished using UPLC-Q-Exactive Orbitrap MS.Hierarchical cluster analysis and orthogonal partial least squares discrimi-nant analysis were used to explore differences in chemical composition among green tea samples from different origins.A zebrafish nAMD model induced by cobalt chloride was established to evaluate the pharmacological activity of green tea ex-tract in nAMD intervention.Partial least squares regression analysis(PLSR)and grey relational analysis(GRA)were em-ployed to study the spectrum-efficacy correlation,comprehensively analyze the pharmacodynamic material basis of green tea in AMD intervention,and screen for key active components.Results A fingerprint detection method for green tea ex-tract was successfully established,and 31 chemical components were qualitatively and quantitatively characterized.Hierar-chical cluster analysis and orthogonal partial least squares discriminant analysis classified 50 batches of green tea samples into two major categories,identifying 15 key differential components.Pharmacological experiments demonstrated that green tea extract inhibited abnormal vascular growth in the zebrafish retina caused by cobalt chloride.Through PLSR and GRA,six components of green tea extract were found to be significantly correlated with pharmacological activity and showed high variable importance in projection:quinic acid,epicatechin,gallocatechin,epigallocatechin,gallocatechin gal-late,and epigallocatechin gallate.Conclusion This study comprehensively characterized 31 chemical components in green tea.Based on the nAMD zebrafish model and spectrum-effect correlation theory,PLSR and GRA analyses were ap-plied to accurately identify quinic acid,epicatechin,gallocatechin,epigallocatechin,gallocatechin gallate,and epigallocate-chin gallate as the key effective substances in green tea for intervening in nAMD.This provides a foundation for the devel-opment of new drugs with therapeutic potential against nAMD,and offers data support for establishing a comprehensive quality evaluation system for green tea.

OBJECTIVE To explore the anti-respiratory syncytial virus(RSV) pharmacodynamic material basis of Scutellaria Baicalensis. METHODS Network pharmacology method was used to analyze the anti-RSV targets of Scutellaria baicalensis. UPLC-QTOF-MS/MS was used to characterize the consensus components in Scutellaria Baicalensis. A mouse model of RSV pneumonia was established, and the changes of mouse body weight, lung index, lung pathological sections and IL-6 were detected. The gray correlation method was used to analyze the spectrum-effect data of 50 batches of Scutellaria baicalensis samples, and the effective components of Scutellaria baicalensis against RSV pneumonia mice were mined. RESULTS The protein-protein interaction network results determined that the core targets of Scutellaria baicalensis against RSV were AKT1, IL-6, TNF, MAPK3, SRC, HSP90AA1 and PTGS2; overall animal experiment proved that lung index of Scutellaria baicalensis decreased to varying degrees, and the inflammatory factor IL-6 had significant differences; grey correlation analysis showed that the anti-RSV chemical components in Scutellaria baicalensis were mainly flavonoid glycosides.CONCLUSION Using the network pharmacology method to determine the pharmacodynamic target, the gray correlation degree analysis component-target data, the method of mining the pharmacodynamic material basis is feasible, baicalin, wogonin, chrysin-6-C-arabinose-8-C-flavonoid glycoside, chrysin-6-C-arabinose-8-C-arabinoside and chrysin-7-O-glucuronide can be used as Q-Markers of Scutellaria baicalensis for quality evaluation.

OBJECTIVE：To study the heart protective effect of Panax quinquefolium extract of Zebra fish. METHODS ：The drug dosage of P. quinquefolium extract and the optimal modeling dose of terfenadine were determined by tolerance test ；24 hours post fertilization （24 hpf），Zebra fish were divided into control group （0.5％ dimethyl sulfoxide ），model group （2.5 μg/mL terfenadine），positive control group （2.5 μ g/mL terfenadine + 30 μ g/mL resveratrol） and different mass concentration P. quinquefolium extract groups （2.5 μg/mL terfenadine+5，10，25 μg/mL P. quinquefolium extract，by raw material ）. 48 h after incubation，the heart rate and sinus venous-bulbus arteriosus （SV-BA）interval of Zebra fish were used as indexes ，and the heart injury repair rate was calculated to investigate the heart protection of P. quinquefolium extract. Another 24 hpf Zebra fish were divided into blank control group ，model group ，positive control group ，20 batches of P. quinquefolium extract from different producing area groups （5 μg/mL，by raw material ），with same administration route and 48 h of incubation. The heart rate ，SV-BA interval of heart was determined ，heart injury repair rate and heart injury relative repair rate were calculated ；the heart protective effect of P. quinquefolium extract was further validated. RESULTS ：Compared with blank control group ，heart rate was decreased significantly（P＜0.01），while SV-BA interval was increased significantly in model group （P＜0.01）. Compared with model group，heart rate of Zebra fish was increased significantly in positive control group and 5，10，25 μg/mL P. quinquefolium extract groups（P＜0.01），while SV-BA interval of Zebra fish was shortened significantly in 5，10 μg/mL P. quinquefolium extract groups （P＜0.05 or P＜0.01）；heart injury repair rate of Zebra fish in 5 μg/mL P. quinquefolium extract group reached 73.77％. In validation test ，compared with model group ，heart rate was increased significantly （P＜0.01），while SV-BA interval of Zebra fish was decreased significantly in 20 batches of P. quinquefolium extract groups （P＜0.01）；heart injury repair rate ranged 70.45％-85.78％，and heart injury relative repair rate ranged 75.48％-98.12％. CONCLUSIONS ：P. quinquefolium extract has good heart protective effects.