Objective Based on the supramolecular “imprinting template” theory, this study integrates the matching frequency method, total statistical moment, and factor rotation method, combined with in vitro anti-tumor activity, to elucidate the pharmacodynamic material basis of Yuxingcao (Houttuynia cordata) volatile oil, providing a new approach for its quality evaluation and screening of potential pharmacodynamic-related component groups. Methods Volatile oil samples from 58 batches of H. cordata collected from different origins (S1—S58) were analyzed by GC-MS to establish fingerprints. The matching frequency method was employed to categorize “imprinting template” into structural “material units”. Total-statistical-moment parameters and information entropy were applied to verify the consistency of fingerprint characteristics before and after integration. Functional “material units” were extracted via factor rotation to construct a quality evaluation model to score each batch. The half maximal inhibitory concentration (IC₅₀) values of the 58 volatile oil batches against human lung adenocarcinoma A549 cells were determined using the CCK-8 assay, and Pearson correlation analysis was conducted to examine the relationship between the comprehensive scores and IC₅₀ values. Results The 58 batches were effectively reduced to an “imprinting template” consisting of 34 structural “material units” (A1—A34) by the matching frequency method. After integration, the average number of chromatographic peaks and information entropy decreased significantly (P < 0.01), while no significant differences were observed in the total zero-order moment, first-order moment, second-order moment, or information content. Factor rotation extracted eight characteristic common factors. Comprehensive scoring results showed higher scores for batches such as S16 and S54, and lower scores for batches such as S24 and S27. Pharmacodynamic experiments revealed significant differences in IC₅₀ values among batches (73.6—269.9 nL/mL). Correlation analysis confirmed a negative correlation between comprehensive scores and IC₅₀ values (r = −0.739, P < 0.01). Accordingly, structural “material units” with high contributions, including A34, A31, and A7, were preliminarily screened as potential pharmacodynamic component groups. Conclusion Based on the supramolecular “imprinting template” theory, this study categorized structural “material units” using the matching frequency method and verified the scientific validity of this division with the total statistical moment. Subsequently, functional “material units” were extracted via factor rotation to construct a comprehensive evaluation model, and the sample scores were correlated with anti-lung cancer activity. This approach preliminarily screened key structural “material units” in H. cordata volatile oil, indicating potential core pharmacodynamic component groups, and providing a basis for subsequent precise screening and validation.

Houttuynia cordata Thunb.  /  volatile oil  /  supramolecular  /  imprinting template  /  matching frequency method  /  material units  /  factor rotation method  /  total statistical moment  /  anti-tumor activity