Cucumis prophetarum is traditionally used to treat liver and lung disorders, heart failure, diarrhea, gonorrhea, skin infections, intestinal problems and cancer. In the present work, the isolation of two novel compounds along with their antibacterial and antioxidant activities is reported for the first time. Silica gel column chromatography was applied to separate constituents of the roots of C. prophetarum. The structures of isolated compounds were established using 1H NMR, 13C NMR, DEPT-135, COSY, HSQC and HMBC. Agar well diffusion, DPPH assay and ferric thiocyante methods were used for antibacterial, radical scavenging and anti-lipid peroxidation activities, respectively. AutoDock Vina open source program was used for molecular docking analysis. Evaluation of the in vitro antibacterial activity of the constituents against S. aureus, B. subtilis, E. coli and S. thyphimurium revealed that the hexane extract were active against E. coli with IZ of 15.0 ± 1.41 mm, whereas an IZ of 14.6 ± 1.70 mm for MeOH extract was observed against S. aureus. Compound 1 displayed IZ of 13.6 ± 0.94 mm against E. coli and curcurbiatin 2 showed activity against B. subtilis with IZ of 13.3 ± 0.54 mm. The molecular docking analysis showed that cucurbitacins 2 and 3 have binding energy of -6.7 and -6.9 kcal/mol, respectively. The methanol and the hexane extracts of the roots of C. prophetarum inhibited DPPH radical by 70.4 and 63.3% at 100 µg/mL, respectively. On the other hand, the methanol extract inhibited lipid peroxidation by 53.0%. The present study identified five compounds from the root extracts of C. prophetarum, of which two are novel cucurbitacins (1, 2). The in vitro antibacterial activity of the hexane and methanol extracts was better than the activity displayed by the isolated compounds. This is probably due to the synergistic effects of the constituents present in the root extract. The in silico molecular docking study results showed that, compounds 2 and 3 have minimum binding energy and have good affinity toward the active pocket, thus, they may be considered as good inhibitor of DNA gyrase B. Furthermore, the “drug-likeness” and ADMET prediction of compounds 2–5 nearly showed compliance with the Lipinski rule, with good absorption, distribution, metabolism, and excretion generally. The radical scavenging and anti-lipid peroxidation activities of the extracts were better than the isolated compounds. This is attributed to the presence of phenolics and flavonoids as minor constituents in the extracts of these species. Therefore, the in vitro antibacterial activity and molecular docking analysis suggest the potential use of the isolated compounds as medicine which corroborates the traditional use of the roots of C. prophetarum.

中文翻译：

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黄瓜，黄瓜，黄瓜根提取物中提取物和分离物的抑菌和抗氧化活性及DNA回旋酶和人过氧化物酶5的计算机模拟研究

传统上，黄瓜积雪常用于治疗肝脏和肺部疾病，心力衰竭，腹泻，淋病，皮肤感染，肠道问题和癌症。在目前的工作中，首次报道了两种新型化合物的分离及其抗菌和抗氧化活性。硅胶柱色谱法用于分离丙酸胡萝卜根的成分。使用1 H NMR，13 C NMR，DEPT-135，COSY，HSQC和HMBC建立分离的化合物的结构。琼脂井扩散，DPPH测定和硫氰酸铁方法分别用于抗菌，自由基清除和抗脂质过氧化活性。AutoDock Vina开源程序用于分子对接分析。评价各成分对金黄色葡萄球菌，枯草芽孢杆菌，大肠杆菌和胸腺沙门氏菌显示，己烷提取物对大肠杆菌具有活性，IZ为15.0±1.41 mm，而MeOH提取物的IZ为14.6±1.70 mm，对金黄色葡萄球菌而言。化合物1显示出针对大肠杆菌的IZ为13.6±0.94 mm，姜黄素2显示出针对枯草芽孢杆菌的活性，IZ为13.3±0.54 mm。分子对接分析表明葫芦素2和3的结合能分别为-6.7和-6.9 kcal / mol。在100 µg / mL浓度下，丙酸胡萝卜素根的甲醇和己烷提取物分别抑制DPPH自由基的70.4％和63.3％。另一方面，甲醇提取物将脂质过氧化抑制了53.0％。本研究从丙酸杆菌的根提取物中鉴定出五种化合物，其中两种是新型葫芦素（1、2）。己烷和甲醇提取物的体外抗菌活性要优于分离出的化合物所显示的活性。这可能是由于根提取物中存在的成分的协同作用。计算机分子对接研究的结果表明，化合物2和3具有最小的结合能，并且对活性口袋具有良好的亲和力，因此，它们可以被视为DNA促旋酶B的良好抑制剂。 ADMET对化合物2–5的预测几乎表明符合Lipinski规则，通常具有良好的吸收，分布，代谢和排泄。提取物的自由基清除和抗脂质过氧化活性优于分离的化合物。这归因于在这些物种的提取物中酚和类黄酮作为次要成分的存在。因此，体外抗菌活性和分子对接分析表明分离的化合物作为药物的潜在用途，证实了丙酸丙二醇酯根的传统用途。