Banu Humera, Al-Shammari Eyad, Shahanawaz Syed, Azam Faizul, Patel Mitesh, Alarifi Naif Abdulrahman, Ahmad Md Faruque, Adnan Mohd, Ashraf Syed Amir
Department of Clinical Nutrition, College of Applied Medical Sciences, University of Ha'il, Ha'il P.O. Box 2440, Saudi Arabia.
Department of Physiotherapy, College of Applied Medical Sciences, University of Ha'il, Ha'il P.O. Box 2440, Saudi Arabia.
Pharmaceuticals (Basel). 2025 Mar 24;18(4):453. doi: 10.3390/ph18040453.
This study presents a novel and comprehensive investigation into the anti-colorectal cancer (CRC) effects and underlying mechanisms of () using an integrated approach combining network pharmacology, molecular docking and molecular dynamics simulation. Using an integrated approach, six bioactive compounds and 40 potential targets were identified. A compound-target network was constructed, and enrichment analysis was performed to explore the key pathways influenced by . Molecular docking analysis was used to evaluate the binding interactions between the identified compounds and key CRC-related targets (AKT1, PGR, MMP9, and PTGS2). Furthermore, molecular dynamics simulation was utilized to confirm the stability and reliability of these interactions. The study found that exhibits strong anticancer potential, particularly through major compounds such as β-ionone, 1-octanol, isorhamnetin, 2-hexenal, propionic acid, and quercetin. Molecular docking revealed favorable binding interactions between these compounds and key CRC targets, with quercetin and isorhamnetin showing the highest binding affinities. Additionally, molecular dynamics simulations validated the stability of these interactions, reinforcing their therapeutic relevance. This study provides valuable insights into the pharmacological mechanisms of against CRC, highlighting its potential as a natural anticancer agent. These findings pave the way for future clinical studies to validate the efficacy and safety of E. sativa and its bioactive compounds, potentially contributing to the development of novel, plant-based therapeutic strategies for CRC treatment.
本研究采用网络药理学、分子对接和分子动力学模拟相结合的综合方法，对（）的抗结直肠癌（CRC）作用及其潜在机制进行了新颖而全面的研究。通过综合方法，鉴定出了6种生物活性化合物和40个潜在靶点。构建了化合物-靶点网络，并进行了富集分析，以探索受（）影响的关键途径。分子对接分析用于评估所鉴定化合物与关键的CRC相关靶点（AKT1、PGR、MMP9和PTGS2）之间的结合相互作用。此外，利用分子动力学模拟来证实这些相互作用的稳定性和可靠性。研究发现，（）具有很强的抗癌潜力，特别是通过β-紫罗兰酮、1-辛醇、异鼠李素、2-己烯醛、丙酸和槲皮素等主要化合物。分子对接显示这些化合物与关键的CRC靶点之间具有良好的结合相互作用，其中槲皮素和异鼠李素表现出最高的结合亲和力。此外，分子动力学模拟验证了这些相互作用的稳定性，增强了它们的治疗相关性。本研究为（）抗CRC的药理机制提供了有价值的见解，突出了其作为天然抗癌剂的潜力。这些发现为未来的临床研究验证紫花苜蓿及其生物活性化合物的疗效和安全性铺平了道路，可能有助于开发用于CRC治疗的新型植物性治疗策略。
