研究特里普拉发酵剂的抗癌特性:非小细胞肺癌的计算机研究。

In silico pharmacology Pub Date : 2025-04-16 eCollection Date: 2025-01-01 DOI:10.1007/s40203-025-00354-0
Rahel Debbarma, Sony Kumari, Shiva Aley Acharjee, Pranjal Bharali
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引用次数: 0

摘要

本研究利用非小细胞肺癌(NSCLC)的芯片分析研究了来自特里普拉邦的发菜培养物的抗癌特性。初步分析表明,发酵剂适宜发酵,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±0.5 mg/ml,粗蛋白质含量为35.12±0.4µg/ml,总可溶性糖含量为29±0.3,保证了最佳的微生物稳定性和活性。抗氧化能力中等,IC50值为48.5µg/mL,类黄酮含量显著(15±0.23 mg槲皮素当量/g%),提高了米酒的营养和感官品质。GC-MS分析鉴定出20多种生物活性化合物,包括反式13-十八烯酸、谷酮、麦角-4,6,8(14)、22-四烯-3- 1、n-十六烯酸和2-Pentadecanone。这些化合物具有多种生物活性,如抗氧化、抗癌和抗菌特性。分子对接研究表明,麦角sta-4,6,8(14),22-tetraen-3-one对ErbB2 (HER-2)受体的结合亲和力最高,结合能为- 8.5 kcal/mol,具有显著的抑制肺癌细胞增殖的潜力。基于利平斯基五法则的药物相似性评估表明,尽管一些化合物超过了MolLogP阈值,但其具有良好的口服生物利用度。药代动力学研究强调了反式13-十八烯酸的高胃肠道吸收和血脑屏障通透性,尽管存在与药物代谢抑制相关的潜在挑战。这项工作强调了传统知识与现代科学方法的结合,以开发创新的抗癌药物,强调了传统发酵剂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。图形化的简介:
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Investigating the anticancer properties of starter culture of Tripura: an in-silico study on non-small cell lung cancer.

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 IC50 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.

Graphical abstract:

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