Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes

Abstract

Valeriana pilosa is usually employed in Peruvian folk medicine in the form of infusion to treat stomach pain, and has antispasmodic, relaxing, sleep-promoting, and sedative properties, as well as is an anti-inflammatory. In this study, Valeriana pilosa essential oil (VPEO) was obtained by hydrodistillation, analyzed by GC and GC/MS, and 47 compounds were identified. Major oil components were α-patchoulene (5.8%), α-humulene (6.1%), seychellene (7.6%), and patchoulol (20.8%). Furthermore, we assessed the in vitro antioxidant activities, molecular docking, and Ligand Efficiency studies on enzymes involved in cellular redox pathways such as CYP2C9, catalase, superoxide dismutase, and xanthine oxidase. Essential oil antioxidant activities were assessed by FRAP, ABTS•+, and DPPH• radical scavenging activity. VPEO displays high antioxidant activity as compared to essential oils of Valeriana jatamansi and Valeriana officinalis oil roots. In addition, molecular docking and ADMET prediction was employed to compare the absorption, metabolism, and toxicity properties of Valeriana pilosa compounds. In the molecular docking studies, limonene, p-cimene, carvone, α-cubebene, cyclosativene, α-guaiene, allo-aromadendrene, valencene, and eremophyllene were the compounds with the best docking score on CYP2C9 and xanthine oxidase. Thus, volatile components of Valeriana pilosa could be associated with the detected antioxidant activity, acting as putative inhibitors of CYP2C9 and xanthine oxidase.

Antispasmodic Effect of Valeriana pilosa Root Essential Oil and Potential Mechanisms of Action: Ex Vivo and In Silico Studies

“…The oil obtained was dried over anhydrous sodium sulfate. Afterward, it was filtered and stored under protection at +4 °C for further analysis and testing [ 20 ].…”

“…GC–MS analysis of VPEO was carried out as previously reported [ 20 ]. Briefly, analyses were performed on a Perkin Elmer Clarus 600 gas chromatograph, consisting of a DB-1 fused-silica column (30 m × 0.25 mm i.d., film thickness 0.25 uM; J & W Scientific, Folsom, CA, USA), and interfaced with a Perkin Elmer Clarus 600T mass spectrometer (software version 4.1, Perkin Elmer, Shelton, CT, USA).…”

“…Molecular modelling analysis of compounds 1–47 (see the SMILES in supplementary materials ) of VPEO [ 20 ] to M 2 Muscarinic Acetylcholine Receptor [ 30 ], M 3 Muscarinic Acetylcholine Receptor [ 31 ], and Ca v 1.2 L-type voltage-gated calcium channel [ 32 ] were performed using AutoDock (v 4.2.1), AutoDock Vina (v 1.0.2) [ 33 ], and AutoDockTools packages [ 34 ]. The crystal structures considered for these docking studies had the following PDB Codes: 3UON (M 2 Muscarinic Acetylcholine Receptor), 4DAJ (M 3 Muscarinic Acetylcholine Receptor), and 5V2P (L-type voltage-gated calcium channel).…”

“…Docking results in 3D representations were obtained using Discovery Studio [ 40 ] 3.1 (Accelrys, San Diego, CA, USA) molecular graphics system. The co-crystallized ligands were removed from their proteins and saved separately in the PDB format, which was used for redocking their respective protein active domains to validate our docking methodology [ 20 ].…”

Essential Oils from Mediterranean Plants Inhibit In Vitro Monocyte Adhesion to Endothelial Cells from Umbilical Cords of Females with Gestational Diabetes Mellitus

“…Much evidence from in vitro and animal studies proves that EOs have multiple biological activities, such as anticancer [ 4 , 5 ], antiviral [ 6 , 7 , 8 , 9 ], antibacterial [ 10 , 11 , 12 , 13 ], antifungal [ 14 , 15 ], antibiofilm [ 16 , 17 , 18 ], anti-inflammatory [ 19 , 20 , 21 ], and antioxidant [ 19 , 22 , 23 , 24 , 25 ] effects, which constitute the starting point for the in vivo assessment of those properties in various therapeutic and cosmetic fields [ 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 ]. Nevertheless, since great consideration has been given to the effective use of EOs in clinical procedures, further systematic animal studies and clinical investigations are needed.…”