Said Khalil, Rauf Mamoona, Khan Sumera Afzal, Hussain Anwar, Alhegaili Alaa S, Hussain Sajid, Ali Sajid, Hamayun Muhammad
Department of Botany, Abdul Wali Khan University Mardan, Garden Campus, Mardan, Pakistan.
Center of Biotechnology and Microbiology, University of Peshawar, Peshawar, Pakistan.
Curr Pharm Des. 2025;31(10):797-820. doi: 10.2174/0113816128349549241025150229.
is a high-altitude plant of moist and shady habitat. Its aerial parts are edible and orally administered as an antibiotic and effective aphrodisiac. They are also used as pesticides, astringents, and febrifuges.
The present study aimed to elucidate the plant's medicinal potential as an anticancer agent. Extracts of were examined for cytotoxic effects against AGS, A549, and HCT116 cell lines. The project also aimed to evaluate the phytochemical constitutents of the plant. For this purpose, GC-ToF-MS analysis was executed to identify the bioactive compounds in the aerial parts extract of . As a result, 93 different phytochemicals were identified from the spectral properties of GC-ToF-MS which contain 19 compounds of high peaks having reported anti-inflammatory, Anti-diabetic, Antibacterial, Analgesic, and antioxidant potential.
Three different cell lines have been treated against Ethanol, Methanol, Ethyl acetate, Water, Chloroform, Acetone, and n-hexane extracts from the aerial parts of . These cell lines were checked and were ranked in lethality based on IC value. The extract samples were processed as serial dilution from high concentrations (500 ug/ml). All the three cell lines were treated for 48 hours.
Extracts showed a significant effect in different cell lines (based on IC50 less than 200 ug/ml). Performing the anticancer activity against the three different cell lines in Ethyl Acetate, Methanol, n-hexane, Chloroform and Acetone extract of Dryopteris indicated that anticancer activity of the plant is high against AGS and A549 cell line while less prominent in HTC116 cell lines through MTT Assay. drug-likeness and ADMET analysis were studied of the compounds, that exhibit considerable drug likenesses, phytochemical medicinal chemistry, and a promising ADMET score and no toxicity. The candidate compounds were chosen for further elucidation by Molecular Docking and dynamic simulations. Employing the molecular docking approach for virtual screening of the phytochemicals it was found that the compounds Germacrene showed remarkable results towards BCL2 with -7 Kcal/Mol and a-D-(+)-Xylopyranose showed significant docking results towards 5P21 with -7.1 Kcal/Mol.
For multi-scale frames structural aberrations and fluctuations identification of the docked complexes, a molecular dynamics analysis was performed for a 100 ps simulation run by accessing the online tool of MDweb simulations. These molecular docking and simulation analyses also revealed that both the phytochemicals have a stable interaction with the cancer-related proteins BCL2 and 5P21.
[植物名称]是一种生长在潮湿阴凉栖息地的高海拔植物。其地上部分可食用，口服时用作抗生素和有效的壮阳剂。它们还被用作杀虫剂、收敛剂和退烧药。
本研究旨在阐明该植物作为抗癌剂的药用潜力。检测了[植物名称]的提取物对AGS、A549和HCT116细胞系的细胞毒性作用。该项目还旨在评估该植物的植物化学成分。为此，进行了气相色谱-飞行时间质谱（GC-ToF-MS）分析，以鉴定[植物名称]地上部分提取物中的生物活性化合物。结果，从GC-ToF-MS的光谱特性中鉴定出93种不同的植物化学物质，其中包含19种具有抗炎、抗糖尿病、抗菌、止痛和抗氧化潜力的高含量化合物。
用[植物名称]地上部分的乙醇、甲醇、乙酸乙酯、水、氯仿、丙酮和正己烷提取物处理三种不同的细胞系。检查这些细胞系，并根据IC值对致死率进行排名。提取物样品从高浓度（500微克/毫升）开始进行系列稀释处理。所有三种细胞系均处理48小时。
提取物在不同细胞系中显示出显著效果（基于IC50小于200微克/毫升）。通过MTT法对鳞毛蕨属植物的乙酸乙酯、甲醇、正己烷、氯仿和丙酮提取物对三种不同细胞系进行抗癌活性检测，结果表明该植物对AGS和A549细胞系的抗癌活性较高，但在HTC116细胞系中不太明显。对具有相当药物相似性、植物化学药物化学以及有前景的ADMET评分且无毒性的化合物进行了药物相似性和ADMET分析。选择候选化合物通过分子对接和动态模拟进行进一步阐明。采用分子对接方法对植物化学物质进行虚拟筛选，发现Germacrene化合物对BCL2显示出显著结果，结合能为-7千卡/摩尔，α-D-(+)-木吡喃糖对5P21显示出显著对接结果，结合能为-7.1千卡/摩尔。
为了对对接复合物进行多尺度框架结构畸变和波动识别，通过访问MDweb模拟的在线工具进行了100皮秒模拟运行的分子动力学分析。这些分子对接和模拟分析还表明，这两种植物化学物质与癌症相关蛋白BCL2和5P21都有稳定的相互作用。
