Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholinesterase: molecular docking, MD, and MM/GBSA calculations.

Autor: da Fonseca AM; Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil., Luthierre Gama Cavalcante A; Institute of Exact Sciences and Nature, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil., Mendes AMDS; Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil., da Silva FDFC; Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil., Ferreira DCL; Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusofonia, Redenção, Brazil., Ribeiro PRV; EMBRAPA Agroindustrial Tropical, Fortaleza, Brazil., Dos Santos JCS; Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusofonia, Redenção, Brazil., Dos Santos HS; Department of Biological Chemistry, Regional University of Cariri, Crato, Brazil., Gaieta EM; Institute of Exact Sciences and Nature, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil., Marinho GS; Theoretical Chemistry and Electrochemistry Group, State University of Ceará, Limoeiro do Norte, Brazil., Colares RP; Institute of Exact Sciences and Nature, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil., Marinho ES; Theoretical Chemistry and Electrochemistry Group, State University of Ceará, Limoeiro do Norte, Brazil.
Jazyk: angličtina
Zdroj: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Nov; Vol. 41 (19), pp. 9282-9296. Date of Electronic Publication: 2022 Nov 03.
DOI: 10.1080/07391102.2022.2141883
Abstrakt: Lantana camara 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 L. camara flowers. In addition, the computational simulation was carried out with the constituents identified. The results showed that methanolic extract of the flowers of L. camara presents toxicity, antioxidant activity with 97.8% inhibition percentage in the concentration of 0.25 mg mL -1 against the DPPH radical, and acetylcholinesterase activity. The phytochemical study of extract from L. camara flowers resulted in LC-MS identification of 18 polyphenolic compounds, such as phenolic acid derivatives, phenylethanoid glycosides, and flavonoids. In the in silico study, flavonoid isoverbascoside showed affinity energy of -9.9 kcal.mol -1 with the AChE enzyme. Their phytochemical content, mainly the presence of flavonoids and phenolic compounds in L. camara extracts, may be related to the antioxidant and anticholinesterase potential observed.
Databáze: MEDLINE