Joshi Bhuwan Chandra, Juyal Vijay, Sah Archana N, Saha Supriyo, Mukhija Minky
Department of Pharmaceutical Sciences, Faculty of Technology, Sir J. C. Bose Technical Campus Bhimtal, Kumaun University, Nainital, Uttarakhand 263136 India.
Department of Pharmaceutical Chemistry, Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, Uttarakhand 248001 India.
In Silico Pharmacol. 2025 Jun 19;13(2):93. doi: 10.1007/s40203-025-00379-5. eCollection 2025.
Wall. ex Schauer () is a deciduous shrub with immense folkloric uses. Based on the previous anticancer screening, we identified that the extract showed potent activity against the human cancer cell line. The present investigation was conducted using the ethyl acetate extract of the stem bark of to unravel its cytotoxicity, induction of apoptosis, and cell cycle analysis progression in colon cancer cell lines. The plant material was extracted with petroleum ether followed by ethyl acetate. Here we performed apoptosis assay and cell cycle analysis against human cancer (COLO-205) cell line, followed by quantitative analysis of the extract by High-performance liquid chromatography (HPLC), High-performance thin layer chromatography (HPTLC) fingerprinting to identify the presence of possible active constituents, and then perform molecular docking interaction study of the constituent against receptors related to colon cancer. 20 ns MD simulation was performed against the top 3 docked receptors using GROMACS software. HPLC of the extract showed the presence of rutin as an active compound. The HPTLC analysis revealed the presence of 5.30% w/w rutin. Rutin had remarkable inhibitory activities against human cancer cell lines. Molecular docking studies of rutin against colon cancer receptors showed that rutin has a maximum docking score of (- 10.2 kcal/mol) against nitric oxide synthase. Molecular dynamic analysis of rutin in complexes with colon cancer receptors suggested a stable binding behavior and interaction. Overall, our results reveal that the stem bark extract is a potential candidate for the development of future cancer chemotherapeutics.
Wall. ex Schauer（）是一种具有广泛民间药用价值的落叶灌木。基于之前的抗癌筛选，我们发现该提取物对人类癌细胞系显示出强大的活性。本研究使用该植物茎皮的乙酸乙酯提取物，以阐明其在结肠癌细胞系中的细胞毒性、凋亡诱导作用以及细胞周期分析进展。植物材料先用石油醚提取，然后用乙酸乙酯提取。在这里，我们针对人类癌症（COLO - 205）细胞系进行了凋亡检测和细胞周期分析，随后通过高效液相色谱（HPLC）、高效薄层色谱（HPTLC）指纹图谱对提取物进行定量分析，以确定可能的活性成分的存在，然后对该成分与结肠癌相关受体进行分子对接相互作用研究。使用GROMACS软件对前3个对接受体进行了20纳秒的分子动力学模拟。提取物的HPLC显示存在芦丁作为活性化合物。HPTLC分析显示芦丁的含量为5.30% w/w。芦丁对人类癌细胞系具有显著的抑制活性。芦丁与结肠癌受体的分子对接研究表明，芦丁与一氧化氮合酶的对接分数最高为（- 10.2千卡/摩尔）。芦丁与结肠癌受体复合物的分子动力学分析表明其具有稳定的结合行为和相互作用。总体而言，我们的结果表明该植物茎皮提取物是未来癌症化疗药物开发的潜在候选物。
