Phytochemical study of flowers, ecotoxicity, antioxidant, and acetylcholinesterase: molecular docking, MD, and MM/GBSA calculations.

L. (Verbenaceae), commonly called lead cambará, has often been used in folk medicine as antiseptic, antispasmodic, against hemorrhages, flu, colds, and diarrheic. This plant is considered a weed and an ornamental and medicinal plant and is an essential source of natural organic compounds, mainly flavonoids. This work aims to investigate the chemical composition and evaluate the biological properties such as antioxidant and acetylcholinesterase of the constituents from flowers. In addition, the computational simulation was carried out with the constituents identified. The results showed that methanolic extract of the flowers of presents toxicity, antioxidant activity with 97.8% inhibition percentage in the concentration of 0.25 mg mL against the DPPH radical, and acetylcholinesterase activity. The phytochemical study of extract from flowers resulted in LC-MS identification of 18 polyphenolic compounds, such as phenolic acid derivatives, phenylethanoid glycosides, and flavonoids. In the study, flavonoid isoverbascoside showed affinity energy of -9.9 kcal.mol with the AChE enzyme. Their phytochemical content, mainly the presence of flavonoids and phenolic compounds in extracts, may be related to the antioxidant and anticholinesterase potential observed.