Phenolic Compounds and Capsaicinoids in Three Capsicum annuum Varieties: From Analytical Characterization to In Silico Hypotheses on Biological Activity

The affinity of specific phenolic compounds (PCs) and capsaicinoids (CAPs) present in three Capsicum annuum varieties (Friariello, Cayenne Dzuljunska Sipka) to the transient receptor potential vanilloid member 1 (TRPV1) was investigated by integrating an analytic approach for simultaneous extraction analysis through high-performance liquid chromatography coupled with ion trap mass spectrometry (HPLC/ITMS) UV detection (HPLC-UV) PCs CAPs structural bioinformatics based on protein modelling molecular simulations protein–ligand docking. Overall, a total 35 were identified different samples quantified. highest content polyphenols recorded pungent Sipka variety (8.91 ± 0.05 gGAE/Kg DW) while lowest found non-pungent Friariello (3.58 0.02 DW). Protein generated first time complete model homotetrameric human TRPV1, it used docking detected via approach, as well other compounds, inhibitor reference. indicate that can interact receptor, providing details interaction, similar predicted binding energy values. These results offer new insights into interaction TRPV1 their possible actions.