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The effectiveness of these botanical extracts is thought to involve complex interactions among diverse constituents; however, the molecular basis of such interactions remains insufficiently understood. In this study, we explored the anti\u2010inflammatory properties of the ethanol extract of\n                      <jats:italic>Polygonum multiflorum (<\/jats:italic>\n                      PME) through a combination of chemical profiling and computational analysis. PME was found to reduce the production of nitric oxide, inducible nitric oxide synthase, and interleukin\u20106 in LPS\u2010stimulated RAW 264.7 macrophages. Using HS\u2010SPME\u2010GC\u2010MS in conjunction with network pharmacology, we identified 32 volatile constituents, among which five core compounds were predicted to be associated with three inflammation\u2010related targets: ESR1, FASN, and NR1H3. Dual\u2010ligand molecular docking and molecular dynamics simulations suggested that the sequence of ligand binding may influence the stability and interaction patterns of protein\u2013ligand complexes, offering insights into possible mechanisms of synergy and antagonism mediated by key residues such as ARG394 in ESR1. Overall, these findings contribute to a better understanding of how binding order and structural context may shape constituent\u2010target interactions, providing a basis for the further development of multi\u2010component natural product strategies against inflammation. This study underscores the relevance of incorporating multi\u2010ligand dynamics into natural product research and presents an integrated experimental\u2013computational framework to investigate the cooperative or competitive behaviors of functional food constituents, thereby supporting the rational design of optimized multi\u2010target formulations.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1111\/1750-3841.70708","type":"journal-article","created":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T03:50:47Z","timestamp":1764561047000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Exploring Interactions of Volatile Constituents From\n                    <i>Polygonum multiflorum<\/i>\n                    With Inflammation\u2010Related Targets via Dual\u2010Ligand Docking and MD Simulations"],"prefix":"10.1111","volume":"90","author":[{"given":"Wei","family":"Wang","sequence":"first","affiliation":[{"name":"School of Perfume and Aroma Technology Shanghai Institute of Technology  Shanghai P. 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