Evaluation of the phytochemical profile, biological activities, and acute toxicity of Cistus ladanifer aerial part extracts: experimental and in silico investigations.

IF 5.3 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Frontiers in Chemistry Pub Date : 2026-09-22 eCollection Date: 2026-01-01 DOI:10.3389/fchem.2026.1911960

Fatima Zahra Ayyad, Mouad Lahyaoui, Hajar Lahyaoui, Morad Kaddouri, Mohamed El Yaqoubi, Mouhcine Hayani, Amina Bari, Ahde El Imache, Joe Miantezila Basilua, Abdelaaty A Shahat, Mohammed S Alharbi, Touriya Zair

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引用次数: 0

Abstract

Introduction: Using both experimental and in silico approaches, this study aimed to evaluate the phytochemical composition and biological activities of Cistus ladanifer aerial part extracts.

Methods: Cistus ladanifer aerial parts were collected in the Khenifra region, Morocco. Hydroethanolic (Soxhlet) and aqueous (decoction) extracts were prepared. Physicochemical parameters, mineral content (ICP-AES), phytochemical screening, total polyphenols, flavonoids, and condensed tannins were determined. HPLC/UV-ESI-MS was used for chemical profiling. Antioxidant activity was assessed by TAC, DPPH, and FRAP assays; antimicrobial activity by MIC and MBC/MFC against bacterial and fungal strains; acute toxicity in mice at 2 g/kg; antihyperglycemic activity by oral glucose tolerance test in rats; and molecular docking against selected antioxidant, antimicrobial, and antihyperglycemic protein targets.

Results: Physicochemical analysis of the plant material showed a moisture content of 12.68% ± 0.42%, pH of 4.16 ± 0.05, and ash content of 5.50% ± 0.31%. Mineral analysis revealed essential elements such as Zn, Mn, Fe, and Al. Phytochemical screening confirmed major secondary metabolites, including flavonoids, tannins, saponins, and alkaloids. The hydroethanolic extract exhibited the highest extraction yield (23.81% ± 0.63%), whereas the aqueous extract (CL2) was richer in total polyphenols (433.89 ± 1.82 mg GAE/g DE), flavonoids (54.13 ± 0.52 mg CE/g DE), and condensed tannins (19.50 ± 0.87 mg CE/g DE). HPLC/UV-ESI-MS analysis revealed the presence of several phenolic compounds, including resveratrol 4'-(6-galloylglucoside), kaempferol, and quercetin 3.4'-diglucoside. CL2 exhibited strong antioxidant activity with a total antioxidant capacity of 462.04 ± 0.41 mg EAA/g DE, a DPPH IC50 of 7.06 ± 0.31 μg/mL, and a FRAP EC50 of 10.42 ± 0.83 μg/mL. Antimicrobial assays showed notable inhibitory effects against several microorganisms, particularly Candida kefyr and Saccharomyces cerevisiae (MIC = 4.69 mg/mL). In addition, CL2 demonstrated significant antihyperglycemic activity in vivo and showed no observable signs of toxicity or mortality at an oral dose of 2 g/kg. Molecular docking analysis further reinforced these results by showing favorable interactions of major phytochemicals with target proteins associated with the investigated biological activities.

Discussion: Our findings highlight C. ladanifer as a potent source of bioactive compounds with promising therapeutic applications.

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山菖蒲地部提取物的植物化学特征、生物活性和急性毒性的评价：实验和计算机研究。

摘要：本研究采用实验和计算机模拟相结合的方法，对山楂地部提取物的化学成分和生物活性进行了研究。方法：在摩洛哥Khenifra地区采集拉达尼法羊的空中部分。制备了索氏水浸液和索氏水浸液。测定了其理化参数、矿物含量（ICP-AES）、植物化学筛选、总多酚、总黄酮和缩合单宁。采用HPLC/UV-ESI-MS进行化学分析。采用TAC、DPPH和FRAP测定抗氧化活性；MIC和MBC/MFC对细菌和真菌的抑菌活性；2 g/kg对小鼠急性毒性；口服糖耐量试验对大鼠降糖活性的影响与选定的抗氧化、抗菌和抗高血糖蛋白靶点进行分子对接。结果：经理化分析，该植物材料含水量为12.68%±0.42%，pH值为4.16±0.05，灰分含量为5.50%±0.31%。矿物分析发现了锌、锰、铁和铝等必需元素。植物化学筛选确定了主要的次生代谢物，包括黄酮类化合物、单宁、皂苷和生物碱。水乙醇提取物的提取率最高（23.81%±0.63%），而水乙醇提取物的总多酚（433.89±1.82 mg GAE/g DE）、总黄酮（54.13±0.52 mg CE/g DE）和缩合单宁（19.50±0.87 mg CE/g DE）含量较高。HPLC/UV-ESI-MS分析显示其含有多种酚类化合物，包括白藜芦醇4′-（6-没食子苷）、山奈酚和槲皮素3.4′-二葡萄糖苷。CL2具有较强的抗氧化活性，总抗氧化能力为462.04±0.41 mg EAA/g DE， DPPH IC50为7.06±0.31 μg/mL， FRAP EC50为10.42±0.83 μg/mL。抑菌试验表明，对几种微生物有明显的抑制作用，特别是对kefyr念珠菌和酿酒酵母（MIC = 4.69 mg/mL）。此外，CL2在体内表现出显著的抗高血糖活性，口服剂量为2 g/kg时没有观察到的毒性或死亡迹象。分子对接分析进一步证实了这些结果，显示了主要植物化学物质与目标蛋白的良好相互作用与所研究的生物活性相关。讨论：我们的研究结果强调了C. ladanifer是一种具有良好治疗应用前景的生物活性化合物的有效来源。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Frontiers in Chemistry Chemistry-General Chemistry

CiteScore

8.50

自引率

3.60%

发文量

1540

审稿时长

12 weeks

期刊介绍： Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide. Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”. All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.