Vanaja Peetha, Moorthy N S Hari Narayana, Rajpoot Vivek Singh, Rao Harshawardhan, Goswami Rohit Kumar, Subash Paranthaman, Khute Sulekha, Rao Kareti Srinivasa
Department of Pharmacy, Indira Gandhi National Tribal University, Amarkantak, India.
Department of Pharmacy, Sri Shanmugha College of Pharmacy, Sangagiri, India.
Front Mol Biosci. 2025 Feb 14;12:1543939. doi: 10.3389/fmolb.2025.1543939. eCollection 2025.
To explore the phytochemical composition of bark and evaluate its potential antimalarial activity through and analyses.
The bark of was subjected to Soxhlet extraction using petroleum ether, chloroform, and methanol. The quantitative analysis of the extracts was performed to determine total phenolic, flavonoid, and tannin contents. Advanced analytical techniques such as Gas Chromatography-Mass Spectrometry (GC-MS) and Liquid Chromatography-Mass Spectrometry (LC-MS) were employed to identify 175 phytoconstituents from the methanolic extract In-vitro antimalarial activity was assessed against Plasmodium falciparum using the candle jar method, measuring parasite growth inhibition. The inhibitory concentration (IC50) values were calculated and compared with standard antimalarial drugs, chloroquine and quinine. Furthermore, computational analyses, including molecular docking and molecular dynamics simulations, were conducted to evaluate the interactions of identified phytochemicals with key malarial targets (1CEQ and 4ZL4). The efficacy of these compounds was compared with standard drugs like artesunate and chloroquine. Additionally, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling and drug-likeness assessments were performed.
The methanolic extract of exhibited promising antimalarial activity with an average IC50 value of 0.780 μg/mL, which, while higher than chloroquine (0.020 μg/mL) and quinine (0.268 μg/mL), still demonstrated significant efficacy. GC-MS and LC-MS analyses identified 175 phytoconstituents, among which two novel lead compounds, scillarenin and 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene) methyl] phenyl beta-Dglucopyranoside, exhibited the highest docking scores and favorable ADMET profiles. Molecular docking and dynamics simulations confirmed strong binding affinities to malarial targets, surpassing some standard drugs in efficacy.
This study reports, for the first time, the antimalarial potential of bioactive constituents derived from the bark of . The identified compounds, scillarenin and 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene) methyl] phenyl beta-D-glucopyranoside, demonstrated promising antiplasmodial activity, validating traditional medicinal claims. The findings highlight the potential of as a source of novel antimalarial agents with fewer side effects compared to existing therapies. Further studies are warranted to confirm these results and support the development of new antimalarial drugs. This groundbreaking discovery contributes to the growing evidence supporting the role of medicinal plants in drug discovery.
通过多种分析方法探索[某种植物]树皮的植物化学成分，并评估其潜在的抗疟活性。
使用石油醚、氯仿和甲醇对[某种植物]的树皮进行索氏提取。对提取物进行定量分析以确定总酚、黄酮和单宁含量。采用气相色谱 - 质谱联用（GC - MS）和液相色谱 - 质谱联用（LC - MS）等先进分析技术从甲醇提取物中鉴定出175种植物成分。使用烛缸法针对恶性疟原虫评估体外抗疟活性，测量寄生虫生长抑制情况。计算抑制浓度（IC50）值，并与标准抗疟药物氯喹和奎宁进行比较。此外，进行了包括分子对接和分子动力学模拟在内的计算分析，以评估鉴定出的植物化学物质与关键疟疾靶点（1CEQ和4ZL4）的相互作用。将这些化合物的疗效与青蒿琥酯和氯喹等标准药物进行比较。另外，进行了ADMET（吸收、分布、代谢、排泄和毒性）分析及药物相似性评估。
[某种植物]的甲醇提取物表现出有前景的抗疟活性，平均IC50值为0.780μg/mL，虽然高于氯喹（0.020μg/mL）和奎宁（0.268μg/mL），但仍显示出显著疗效。GC - MS和LC - MS分析鉴定出175种植物成分，其中两种新型先导化合物，海葱苷元和4 - [(Z) - (6 - 羟基 - 3 - 氧代 - 1 - 苯并呋喃 - 2(3H) - 亚基)甲基]苯基β - D - 吡喃葡萄糖苷，表现出最高对接分数和良好的ADMET谱图。分子对接和动力学模拟证实与疟疾靶点具有强结合亲和力，在疗效上超过一些标准药物。
本研究首次报道了[某种植物]树皮衍生的生物活性成分的抗疟潜力。鉴定出的化合物海葱苷元和4 - [(Z) - (6 - 羟基 - 3 - 氧代 - 1 - 苯并呋喃 - 2(3H) - 亚基)甲基]苯基β - D - 吡喃葡萄糖苷表现出有前景的抗疟原虫活性，可以验证传统医学说法。这些发现突出了[某种植物]作为新型抗疟药物来源的潜力，与现有疗法相比副作用更少。有必要进一步开展研究以证实这些结果，并支持新型抗疟药物的开发。这一开创性发现为支持药用植物在药物发现中的作用的越来越多的证据做出了贡献。
