Multivariate analysis of chemical composition and theoretical study on muscarinic receptors of essential oils from medicinal plants

Essential oils are a complex mixture of substances. Its chemical composition is determined by genetic factors and environmental stimulus. In this work, it was evaluate the essential oil of Mentha spicata (MS), Ocimum basilicum (OB), Plectranthus barbatus Andrews (PB), Cymbopogon citratus (CC) and Lippia alba (Mill.) NE Brown (LA) plants from IF Sertão-PE, in Petrolina city. The purpose of the investigation was to verify the chemical similarity of oils using Principal Component Analysis (PCA) and evaluate major compounds through molecular docking on muscarinic receptors (M2, M3 and M4). The essential oils were extracted by hydrodistillation using Clevenger apparatus and their chemical composition was determined by CG-MS. The diversity of chemical constituents varying between 69 and 126 compounds by essential oil, being the most relevants considered in PCA. PC1 (43.2%) and PC2 (31.0%) (Figure 1) allowed to chemically separate the samples into 3 groups. OB is segregated from the others in a region characterized by higher levels of eucalyptol, linalool and estragole. LA and CC were mainly grouped by presented the constituents neral and geraniol. PB and MS were the species that had the highest chemical similarity, showing relevant concentrations of 6 substances of the 12 evaluated. In molecular docking was observed that germacrene D, caryophyllene, geranial and neral presented lower interaction energy on the three evaluated targets (Table 1). These same substances, except neral, had significant weight on the grouping by similarity of PB and MS.