IN SILICO STUDY OF THE PHARMACOLOGICAL TARGETS OF RUTIN AND DETERMINATION OF ITS CHEMICAL FINGERPRINT BY INFRARED SPECTROSCOPY

Morales-Reyna Marcos, José Alberto Mendoza-Espinoza*, Addy Leticia Zarza-Garcia, Mabel Fragoso Serrano, Ernesto Rangel-Sanchez*

Rutin is a naturally occurring glycosylated flavonol widely distributed in plant matrices and associated with several biological activities, including antioxidant and antiproliferative effects. In the present study, an in silico analysis was conducted to identify potential pharmacological targets of rutin and to propose possible mechanisms related to its antiproliferative activity, together with experimental evaluation of its cytotoxic effect and determination of its chemical fingerprint by Fourier transform infrared (FTIR) spectroscopy. FTIR characterization confirmed the presence of functional groups characteristic of flavonol glycosides, including phenolic hydroxyl groups, glycosidic linkages, and a conjugated carbonyl system. Cytotoxic activity evaluated in HeLa cells showed a concentration-dependent reduction in cell viability, with a marked inhibitory effect at higher concentrations and an estimated IC50 value of approximately 36.4 µg/mL. Pharmacological target prediction using the SwissTargetPrediction platform revealed a preferential interaction profile for rutin with catalytic enzymes, particularly lyases and oxidoreductases, as well as kinases and signaling-related proteins. KEGG pathway enrichment analysis demonstrated significant associations with nitrogen metabolism, acid–base homeostasis, inflammatory pathways, and intracellular signaling involved in cell proliferation. Overall, these results provide combined experimental and computational evidence supporting the antiproliferative potential of rutin and contribute to a better understanding of its molecular mechanisms of action.