Screening and Correlation Analysis of "Material Units" in Houttuynia cordata Volatile Oil Based on Supramolecular "Imprinting Template" Theory Combined with Factor Rotation
This study addresses the pharmacodynamic material basis of Houttuynia cordata volatile oil by integrating supramolecular "imprinting template" theory with matching frequency, total statistical moment, and factor rotation methods, coupled to in vitro antitumor activity. Fifty-eight batches (S1–S58) from different origins were fingerprinted by GC-MS. The matching frequency method reduced the imprinting template to 34 structural "material units" (A1–A34). Integration significantly decreased average peak count and information entropy (P < 0.01), while total zero-, first-, and second-order moments and information content remained unchanged. Factor rotation extracted eight common factors; comprehensive scores ranked S16 and S54 highest and S24 and S27 lowest. CCK-8 assays against human lung adenocarcinoma A549 cells yielded IC50 values from 73.6 to 269.9 nL/mL. Comprehensive scores negatively correlated with IC50 (r = −0.739, P < 0.01). High-contribution units A34, A31, and A7 were preliminarily identified as a potential pharmacodynamic component group. The model demonstrates utility for trend-level quality evaluation but does not provide one-to-one prediction of single-batch efficacy. Limitations include restriction to volatile constituents, single-cell-line validation, and lack of independent isolation and enrichment for the flagged units. The protocol offers a transferable statistical framework for linking chromatographic fingerprints to bioactivity in complex botanical oils.