Nitric oxide production inhibitors from Vietnamese Scutellaria indica: An in vitro and in silico study

IF 1 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Research Pub Date : 2024-08-29 DOI:10.1177/17475198241272457

Dao Cuong To, Phi-Hung Nguyen, Le Minh Hoang, Hoa Thi Nguyen, Truong Thi Viet Hoa, Truong Thi Thuy Nhung, Phuong Dai Nguyen Nguyen, Ngu Truong Nhan, Hong Khuyen Thi Pham, Phu Chi Hieu Truong

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引用次数: 0

Abstract

Seven metabolites (1–7) were isolated from the Vietnamese Scutellaria indica, guided by anti-inflammatory activity. The identified compounds comprise scrocaffeside A (1), naringenin-7-O-glucoside (2), darendoside B (3), decaffeoylverbascoside (4), plantainoside C (5), acteoside (6), and isoacteoside (7). This is the first time the compounds 1–3 and 5 were isolated from the entire Scutellaria indica. Compounds 1–7 tested for their anti-inflammatory potential by inhibiting nitric oxide (NO) production. Compound 1 showed the most activity (IC50 = 31.4 μM), followed by compounds 2, 4, 6, and 7 exhibited IC50 values of 41.2, 87.4, 52.2, and 44.6 μM, respectively. However, compounds 3 and 5 were inactive (IC50 > 100 μM). Molecular docking was applied to study the affinity and interactions between compound 1 and inflammatory-caused proteins based on the in vitro results. Compound 1 generated the lowest binding free energy with the cyclooxygenase-2 (COX-2) target, which was −9.8 kcal/mol, followed by inducible nitric oxide synthase (iNOS, –8.4 kcal/mol), and interleukin-8 (IL-8, –7.6 kcal/mol). The results indicate that compound 1 derived from S. indica has the potential to be further explored and developed as an inflammatory inhibitor.

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越南黄芩中的一氧化氮生成抑制剂：体外和硅学研究

在抗炎活性的指导下，从越南黄芩中分离出了七种代谢物（1-7）。鉴定出的化合物包括黄芩苷 A (1)、柚皮苷-7-O-葡萄糖苷 (2)、大黄芩苷 B (3)、去甲黄芩苷 (4)、车前子苷 C (5)、车前子苷 (6) 和异车前子苷 (7)。这是首次从整个黄芩中分离出 1-3 和 5 号化合物。化合物 1-7 通过抑制一氧化氮（NO）的产生来测试其抗炎潜力。化合物 1 的活性最高（IC50 = 31.4 μM），其次是化合物 2、4、6 和 7，其 IC50 值分别为 41.2、87.4、52.2 和 44.6 μM。然而，化合物 3 和 5 没有活性（IC50 > 100 μM）。根据体外实验结果，应用分子对接法研究了化合物 1 与炎症致病蛋白之间的亲和力和相互作用。化合物 1 与环氧化酶-2（COX-2）靶标的结合自由能最低，为-9.8 kcal/mol，其次是诱导型一氧化氮合酶（iNOS，-8.4 kcal/mol）和白细胞介素-8（IL-8，-7.6 kcal/mol）。这些结果表明，从籼稻中提取的化合物 1 具有作为炎症抑制剂进一步探索和开发的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.30

自引率

0.00%

发文量

审稿时长

1.0 months

期刊介绍： The Journal of Chemical Research is a monthly journal which has a broad international authorship and publishes research papers and reviews in all branches of experimental chemistry. Established in 1977 as a joint venture by the British, French and German chemical societies it maintains the high standards set by the founding societies. Each paper is independently peer reviewed and only carefully evaluated contributions are accepted. Recent papers have described new synthetic methods, new heterocyclic compounds, new natural products, and the inorganic chemistry of metal complexes.