Despite the vital activity of many compounds, they lack that effectiveness due to their low solubility in water. Unfortunately, for this reason, rutin often leads to low tissue permeability and insufficient bioavailability, which has greatly limited its pharmacological utility. Therefore, the present investigation is designed to overcome this problem by formulating the rotin to rotin nanocrystals (RNCs) with studying their some pharmacological applications in vitro and in silico. RNCs were created via the ultrasonication approach and showed a spherical shape via Transmission electron microscopy with a mean particle size of 27 nm. RNCs reflected inhibitory action against Helicobacter pylori with an inhibition zone (IZ) of 22.67 mm compared to rutin (IZ of 18 mm) and standard control (IZ of 19.5 mm). RNCs exhibited less minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) (7.8 µg/mL) than rutin (62.5 µg/mL). The MBC/MIC index of rutin and RNCs indicated their bactericidal properties. RNCs were more acutely (92.12%) than rutin (85.43%) for inhibition the H. pylori biofilm formation. A promising half maximal inhibitory concentration (IC50) (6.85 µg/mL) was recorded using RNCs for urease inhibition compared to the IC50 value of rutin (97.8 µg/mL). The activity of rutin and RNCs was tested against cancer cells of human colon cancer (HT-29) and normal Vero cells. IC50 values of RNCs were less 168.23 ± 1.15 µg/mL and 297.69 ± 4.23 µg/mL than the IC50 values of rutin 184.96 ± 4.33 µg/mL and 335.31 ± 2.02 µg/mL against HT-29 cells and normal Vero cells, respectively. Different percentages (72.2, 77.3, and 81.9%) of hemolysis inhibition were recorded using RNCs, but 63.6, 68.9, 73.6, and 80.6% were obtained using rutin at 600, 800, and 1000 µg/mL, respectively. Butyrylcholinesterase (BChE) inhibition % was documented at a lower IC50 value for RNCs (12.74 µg/mL) than the IC50 of rutin (18.15 µg/mL). The target molecule underwent molecular docking research against H. pylori [Protein Data Bank (PDB) code: 4HI0], HT-29 cells (PDB code: 2HQ6), and BChE (PDB code: 6EMI) in order to enhance the interactions between rutin and the chosen receptors and to estimate its molecular operating environment (MOE) affinity scoring. Rutin has predicted strong binding interactions and potent activity against the examined proteins 4HI0, 2HQ6, and 6EMI with low binding scores of − 7.47778 kcal/mol, − 7.68511 kcal/mol, and − 9.50333 kcal/mol, respectively.

中文翻译：

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芦丁和芦丁纳米晶体对幽门螺杆菌、结肠癌、溶血和丁酰胆碱酯酶的体外和计算机抑制潜力

尽管许多化合物具有重要活性，但由于它们在水中的溶解度较低，因此缺乏这种有效性。不幸的是，由于这个原因，芦丁常常导致组织渗透性低和生物利用度不足，这极大地限制了其药理用途。因此，本研究旨在通过配制 rotin 到 rotin 纳米晶体（RNC）并研究其在体外和计算机中的一些药理学应用来克服这个问题。RNC 是通过超声处理方法创建的，通过透射电子显微镜观察显示其呈球形，平均粒径为 27 nm。与芦丁（IZ 为 18 mm）和标准对照（IZ 为 19.5 mm）相比，RNC 反映了对幽门螺杆菌的抑制作用，抑制区（IZ）为 22.67 mm。RNC 的最低抑菌浓度 (MIC) 和最低杀菌浓度 (MBC) (7.8 µg/mL) 低于芦丁 (62.5 µg/mL)。芦丁和 RNC 的 MBC/MIC 指数表明了它们的杀菌特性。RNCs 对幽门螺杆菌生物膜形成的抑制作用（92.12%）比芦丁（85.43%）更显着。与芦丁的 IC50 值 (97.8 µg/mL) 相比，使用 RNC 记录了脲酶抑制的有希望的半最大抑制浓度 (IC50) (6.85 µg/mL)。芦丁和 RNC 的活性针对人类结肠癌 (HT-29) 癌细胞和正常 Vero 细胞进行了测试。RNC 对 HT-29 细胞和正常 Vero 细胞的 IC50 值分别低于 168.23 ± 1.15 µg/mL 和 297.69 ± 4.23 µg/mL，而芦丁的 IC50 值分别为 184.96 ± 4.33 µg/mL 和 335.31 ± 2.02 µg/mL。使用 RNC 记录了不同的溶血抑制百分比（72.2、77.3 和 81.9%），但使用 600、800 和 1000 µg/mL 的芦丁分别获得了 63.6、68.9、73.6 和 80.6%。记录的 RNC 丁酰胆碱酯酶 (BChE) 抑制 % 的 IC50 值 (12.74 µg/mL) 低于芦丁 (18.15 µg/mL) 的 IC50。目标分子针对幽门螺杆菌[蛋白质数据库（PDB）代码：4HI0]、HT-29细胞（PDB代码：2HQ6）和BChE（PDB代码：6EMI）进行分子对接研究，以增强芦丁之间的相互作用和所选受体并估计其分子操作环境（MOE）亲和力评分。芦丁预测对所检测的蛋白质 4HI0、2HQ6 和 6EMI 具有强结合相互作用和有效活性，结合分数分别为 - 7.47778 kcal/mol、- 7.68511 kcal/mol 和 - 9.50333 kcal/mol。