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

Authors
  • da Fonseca, Aluísio Marques1
  • Luthierre Gama Cavalcante, Antônio2
  • Mendes, Antônia Mayara Dos Santos1
  • da Silva, Francisco Danilo Ferreira Cost...1
  • Ferreira, Débora Cristina Lima3
  • Ribeiro, Paulo Riceli Vasconcelos4
  • Dos Santos, José Cleiton Sousa3
  • Dos Santos, Hélcio Silva5
  • Gaieta, Eduardo Menezes2
  • Marinho, Gabrielle Silva6
  • Colares, Regilany Paulo2
  • Marinho, Emmanuel Silva6
  • 1 Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil. , (Brazil)
  • 2 Institute of Exact Sciences and Nature, University of International Integration of Afro-Brazilian Lusophony, Redenção, Brazil. , (Brazil)
  • 3 Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusofonia, Redenção, Brazil. , (Brazil)
  • 4 EMBRAPA Agroindustrial Tropical, Fortaleza, Brazil. , (Brazil)
  • 5 Department of Biological Chemistry, Regional University of Cariri, Crato, Brazil. , (Brazil)
  • 6 Theoretical Chemistry and Electrochemistry Group, State University of Ceará, Limoeiro do Norte, Brazil. , (Brazil)
Type
Published Article
Journal
Journal of biomolecular structure & dynamics
Publication Date
Nov 01, 2023
Volume
41
Issue
19
Pages
9282–9296
Identifiers
DOI: 10.1080/07391102.2022.2141883
PMID: 36326114
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

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.

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