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

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 compou...

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Vydané v:	Journal of biomolecular structure & dynamics Ročník 41; číslo 19; s. 9282 - 9296
Hlavní autori:	da Fonseca, Aluísio Marques, Luthierre Gama Cavalcante, Antônio, Mendes, Antônia Mayara dos Santos, da Silva, Francisco Danilo Ferreira Costa, Ferreira, Débora Cristina Lima, Ribeiro, Paulo Riceli Vasconcelos, dos Santos, José Cleiton Sousa, dos Santos, Hélcio Silva, Gaieta, Eduardo Menezes, Marinho, Gabrielle Silva, Colares, Regilany Paulo, Marinho, Emmanuel Silva
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Taylor & Francis 24.11.2023
Predmet:	Acetylcholinesterase antioxidant cambará ecotoxicity verbenaceae
ISSN:	0739-1102, 1538-0254, 1538-0254
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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. Communicated by Ramaswamy H. Sarma
AbstractList	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.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. 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. Communicated by Ramaswamy H. Sarma
Author	Ribeiro, Paulo Riceli Vasconcelos Gaieta, Eduardo Menezes Colares, Regilany Paulo Marinho, Emmanuel Silva da Fonseca, Aluísio Marques da Silva, Francisco Danilo Ferreira Costa dos Santos, Hélcio Silva Luthierre Gama Cavalcante, Antônio dos Santos, José Cleiton Sousa Ferreira, Débora Cristina Lima Mendes, Antônia Mayara dos Santos Marinho, Gabrielle Silva
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Snippet	Lantana camara L. (Verbenaceae), commonly called lead cambará, has often been used in folk medicine as antiseptic, antispasmodic, against hemorrhages, flu,...
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SubjectTerms	Acetylcholinesterase antioxidant cambará ecotoxicity verbenaceae
Title	Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholinesterase: molecular docking, MD, and MM/GBSA calculations
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