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

<i>Lantana camara</i> 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 <i>L. camara</i> flowers. In addition, the computational simulation was carried out with the constituents identified. The results showed that methanolic extract of the flowers of <i>L. camara</i> 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 <i>L. camara</i> flowers resulted in LC-MS identification of 18 polyphenolic compounds, such as phenolic acid derivatives, phenylethanoid glycosides, and flavonoids. In the <i>in silico</i> 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 <i>L. camara</i> extracts, may be related to the antioxidant and anticholinesterase potential observed. Communicated by Ramaswamy H. Sarma马缨丹（*Lantana camara* L.，马鞭草科Verbenaceae）俗称铅坎巴腊，在民间医药中常被用作抗菌剂、解痉剂，用于止血、治疗流感、感冒及腹泻。该植物既是常见杂草，也是兼具观赏与药用价值的物种，同时是天然有机化合物（主要为黄酮类化合物）的重要来源。本研究旨在探究马缨丹花中化学成分的组成，并评价其组分的抗氧化活性与乙酰胆碱酯酶（acetylcholinesterase）相关生物学特性。此外，本研究对已鉴定的组分开展了计算机模拟（in silico）分析。研究结果显示，马缨丹花的甲醇提取物具有一定毒性；在浓度为0.25 mg·mL⁻¹时，其对DPPH自由基的抑制率可达97.8%，同时展现出乙酰胆碱酯酶活性。对马缨丹花提取物的植物化学研究通过液相色谱-质谱联用法（LC-MS）鉴定出18种多酚类化合物，包括酚酸衍生物、苯乙醇苷类及黄酮类化合物。在计算机模拟研究中，黄酮类化合物异毛蕊花糖苷与乙酰胆碱酯酶（AChE）的结合亲和力能量为−9.9 kcal·mol⁻¹。马缨丹提取物中富含的植物化学成分（主要为黄酮类与酚类化合物），或与本研究观测到的抗氧化及抗胆碱酯酶活性潜力相关。本文由Ramaswamy H. Sarma转交。