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探究特里普拉发酵剂培养物的抗癌特性:一项关于非小细胞肺癌的计算机模拟研究

Investigating the anticancer properties of starter culture of Tripura: an in-silico study on non-small cell lung cancer.

作者信息

Debbarma Rahel, Kumari Sony, Acharjee Shiva Aley, Bharali Pranjal

机构信息

Department of Applied Biology, University of Science and Technology, Ri Bhoi, Meghalaya India.

Department of Environmental Science, Nagaland University, Hq-Lumami, Zunheboto, India.

出版信息

In Silico Pharmacol. 2025 Apr 16;13(2):64. doi: 10.1007/s40203-025-00354-0. eCollection 2025.

Abstract

This study investigates the anticancer properties of the starter culture from Tripura using in-silico analysis focused on non-small cell lung cancer (NSCLC). Proximate analysis reveals the starter culture's suitability for fermentation, with a moisture content of 26.6 ± 0.5%, ash content of 1.52 ± 1.9%, carbohydrate content of 30 ± 0.5 mg/ml, crude protein content of 35.12 ± 0.4 µg/ml, and total soluble sugar content of 29 ± 0.3, which collectively ensure optimal microbial stability and activity. Antioxidant analysis demonstrated moderate capacity, with an IC value of 48.5 µg/mL and significant flavonoid content (15 ± 0.23 mg quercetin equivalent/g%), enhancing the nutritional and sensory qualities of rice beer. GC-MS analysis identified over twenty bioactive compounds, including trans-13-octadecenoic acid, sitostenone, Ergosta-4,6,8(14),22-tetraen-3-one, N-Hexadecenoic acid, and 2-Pentadecanone. These compounds exhibit diverse bioactivities such as antioxidant, anticancer, and antibacterial properties. Molecular docking studies showed that Ergosta-4,6,8(14),22-tetraen-3-one had the highest binding affinity for the ErbB2 (HER-2) receptor, with a binding energy of - 8.5 kcal/mol, suggesting significant potential to inhibit lung cancer cell proliferation. Drug-likeness assessment based on Lipinski's Rule of Five indicated favorable properties for oral bioavailability, although some compounds exceeded the MolLogP threshold. Pharmacokinetic studies highlighted high gastrointestinal absorption and blood-brain barrier permeability for trans-13-octadecenoic acid, despite potential challenges related to drug metabolism inhibition. This work highlights the integration of traditional knowledge with modern scientific approaches for the development of innovative anticancer drugs, underscoring the importance of traditional starter cultures in the production of rice beer with enhanced health benefits and therapeutic potentials.

摘要

本研究利用针对非小细胞肺癌(NSCLC)的计算机模拟分析,研究了特里普拉邦发酵剂培养物的抗癌特性。近似分析表明该发酵剂培养物适合发酵,其水分含量为26.6±0.5%,灰分含量为1.52±1.9%,碳水化合物含量为30±0.5mg/ml,粗蛋白含量为35.12±0.4μg/ml,总可溶性糖含量为29±0.3,这些共同确保了最佳的微生物稳定性和活性。抗氧化分析显示其具有中等能力,IC值为48.5μg/mL,黄酮类化合物含量显著(15±0.23mg槲皮素当量/g%),提高了米啤酒的营养和感官品质。气相色谱-质谱联用(GC-MS)分析鉴定出二十多种生物活性化合物,包括反式-13-十八碳烯酸、谷甾烷酮、麦角甾-4,6,8(14),22-四烯-3-酮、N-十六碳烯酸和2-十五烷酮。这些化合物表现出多种生物活性,如抗氧化、抗癌和抗菌特性。分子对接研究表明,麦角甾-4,6,8(14),22-四烯-3-酮与表皮生长因子受体2(ErbB2,HER-2)受体具有最高的结合亲和力,结合能为-8.5kcal/mol,表明其具有抑制肺癌细胞增殖的巨大潜力。基于Lipinski五规则的类药性质评估表明,尽管一些化合物超过了摩尔LogP阈值,但它们具有良好的口服生物利用度性质。药代动力学研究强调,尽管反式-13-十八碳烯酸存在与药物代谢抑制相关的潜在挑战,但其具有高胃肠道吸收和血脑屏障通透性。这项工作强调了将传统知识与现代科学方法相结合以开发创新抗癌药物的重要性,突出了传统发酵剂培养物在生产具有增强健康益处和治疗潜力的米啤酒中的重要性。

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