Dunjic Momir, Turini Stefano, Nejkovic Lazar, Pikula Aleksandra, Sulovic Nenad, Cvetkovic Sasa, Dunjic Marija, Dunjic Katarina
Faculty of Medicine, University of Pristina, BB Anri Dinana 38220, Kosovska Mitrovica, Serbia.
Faculty of Pharmacy, Trg mladenaca 5, Novi Sad 21000, Serbia.
Asian Pac J Cancer Prev. 2025 Jun 1;26(6):2129-2136. doi: 10.31557/APJCP.2025.26.6.2129.
OBJECTIVE: To evaluate the therapeutic potential of a novel vegetable oil blend containing natural bioactive compounds for the treatment of cervical carcinoma through in silico molecular docking analysis. METHODS: Natural compounds were extracted from cold-pressed pumpkin oil (Curcubita maxima), horsetail oil (Equisetum arvense), and etheric clove oil (Syzygium aromaticum). Major phytochemicals quercetin 3-O-glucoside, γ-tocopherol, apigenin 5-O-glucoside, β-caryophyllene, kaempferol 3-O-glycoside, and EGCG were identified and standardized via HPLC. Molecular docking was performed using 1-Click Docking software to assess binding affinities against cervical carcinoma-associated targets (p16INK4a, Ki-67, VEGF, CEA, MMP-9, TP53, and pRb). Docking scores were expressed as Gibbs free energy (ΔG, Kcal/mol). Comparative analyses were conducted versus conventional agents (Paclitaxel, Pembrolizumab, Temsirolimus). AI-assisted optimization using ChatGPT-4o integrated molecular interaction data from over 10,000 peer-reviewed studies. RESULTS: Apigenin 5-O-glucoside showed the strongest interaction with MMP-9 (-11.6 Kcal/mol) and CEA (-9.4 Kcal/mol). Quercetin 3-O-glucoside exhibited high affinity for TP53 (-8.1 Kcal/mol), Ki-67 (-9.1 Kcal/mol), and VEGF (-8.7 Kcal/mol). Natural compounds consistently outperformed standard chemotherapeutics, e.g., Paclitaxel with p16INK4a (-5.4 Kcal/mol) vs. apigenin 5-O-glucoside (-8.9 Kcal/mol). These results suggest robust multi-targeted anticancer potential, including inhibition of proliferation, angiogenesis, and metastasis, along with apoptosis induction. CONCLUSION: Natural compounds derived from a novel vegetable oil blend demonstrate promising molecular interactions with key biomarkers of cervical carcinoma. These findings support their potential role as effective therapeutic agents and warrant further in vitro and in vivo validation.
目的:通过计算机模拟分子对接分析,评估一种含有天然生物活性化合物的新型植物油混合物治疗宫颈癌的潜力。 方法:从冷榨南瓜籽油(南瓜属)、马尾草油(问荆)和丁香挥发油(丁香)中提取天然化合物。通过高效液相色谱法鉴定并标准化主要植物化学物质槲皮素3 - O - 葡萄糖苷、γ - 生育酚、芹菜素5 - O - 葡萄糖苷、β - 石竹烯、山奈酚3 - O - 糖苷和表没食子儿茶素没食子酸酯。使用一键对接软件进行分子对接,以评估对宫颈癌相关靶点(p16INK4a、Ki - 67、血管内皮生长因子、癌胚抗原、基质金属蛋白酶 - 9、TP53和视网膜母细胞瘤磷酸化蛋白)的结合亲和力。对接分数以吉布斯自由能(ΔG,千卡/摩尔)表示。与传统药物(紫杉醇、帕博利珠单抗、替西罗莫司)进行比较分析。使用ChatGPT - 4进行人工智能辅助优化,整合了来自10000多项同行评审研究的分子相互作用数据。 结果:芹菜素5 - O - 葡萄糖苷与基质金属蛋白酶 - 9(-11.6千卡/摩尔)和癌胚抗原(-9.4千卡/摩尔)表现出最强的相互作用。槲皮素3 - O - 葡萄糖苷对TP53(-8.1千卡/摩尔)、Ki - 67(-9.1千卡/摩尔)和血管内皮生长因子(-8.7千卡/摩尔)表现出高亲和力。天然化合物始终优于标准化疗药物,例如,紫杉醇与p16INK4a的结合亲和力为(-5.4千卡/摩尔),而芹菜素5 - O - 葡萄糖苷为(-8.9千卡/摩尔)。这些结果表明其具有强大的多靶点抗癌潜力,包括抑制增殖、血管生成和转移以及诱导凋亡。 结论:源自新型植物油混合物的天然化合物与宫颈癌的关键生物标志物表现出有前景的分子相互作用。这些发现支持它们作为有效治疗剂的潜在作用,并需要进一步的体外和体内验证。
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