对D.bupleuroides(Acthanthaceae)的氯仿部分(DBC)和乙酸乙酯部分(DBE)的植物化学研究导致从DBC中分离出β-谷甾醇(1)和从DBE中分离出香草酸(2)。首先从D.柴胡中分离出来。β-谷甾醇(1)表现出显著的抗氧化活性(IC50=198.87µg/mL),而采用1,1-二苯基-2-吡啶酰肼(DPPH*)自由基清除能力测定,香草酸(2)显示出显著的抗氧化能力(IC50=92.68µg/mL).使用琼脂圆盘扩散法,两种化合物均显示出明显的抗菌活性,特别是针对白色念珠菌的MIC值为0.182和0.02的真菌,分别,和0.001mg/mL的青霉菌。他们显示出相当大的抗菌活性,MIC值在0.467和0.809mg/mL之间。使用关于HepG2细胞系的MTT(3-(4,5-二甲基噻唑-2-基)-2,5-二苯基-2H-四唑溴化物)测定,香草酸(2)在100μg/mL的浓度下显示48.67%的细胞活力。这些结果通过对不同酶的计算机模拟研究得到了进一步巩固,其中香草酸在DNA促旋酶的活性口袋中显示出很高的拟合分数,二氢叶酸还原酶,氨基糖苷核苷酸转移酶,和β-内酰胺酶。它还抑制人细胞周期蛋白依赖性激酶2(CDK-2)和DNA拓扑异构酶II,正如计算机模拟研究所揭示的那样。ADME/TOPKAT(吸收,分布,新陈代谢,排泄,和毒性)预测表明香草酸表现出合理的药效学,药代动力学,和毒性特性,因此,可以完美地与D.柴胡粗提物一起掺入药物制剂中,以抵抗癌症和微生物入侵,以及氧化应激。因此,结论是丁布罗韦德可能是治疗活性化合物的潜在来源,这将有助于发现临床有效和安全的药物。
Phytochemical investigation of chloroform fraction (DBC) and ethyl acetate fraction (DBE) of D. bupleuroides (Acanthaceae) resulted in the isolation of β-sitosterol (1) from DBC and vanillic acid (2) from DBE, which were first to be isolated from D. bupleuroides. β-Sitosterol (1) exhibited substantial antioxidant activity (IC50 = 198.87 µg/mL), whereas vanillic acid (2) showed significant antioxidant power (IC50 = 92.68 µg/mL) employing 1,1-diphenyl-2-picrylhydrazyl (DPPH*) radical scavenging capacity assay. Both compounds showed pronounced antimicrobial activity using the agar disc diffusion method, particularly against fungi showing MIC values of 0.182 and 0.02 concerning Candida albicans, respectively, and 0.001 mg/mL regarding Penicillium notatum. They revealed considerable antibacterial activity with MIC values ranging between 0.467 and 0.809 mg/mL. Vanillic acid (2) exhibited substantial anticancer potential displaying 48.67% cell viability at a concentration of 100 μg/mL using MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-Diphenyl-2H-Tetrazolium Bromide) assay concerning HepG2 cell lines. These results were further consolidated by in silico studies on different enzymes, where vanillic acid displayed a high fitting score in the active pockets of DNA-gyrase, dihydrofolate reductase, aminoglycoside nucleotidyltransferase, and β-lactamase. It also inhibited human cyclin-dependent kinase 2 (CDK-2) and DNA topoisomerase II, as revealed by the in silico studies. ADME/TOPKAT (absorption, distribution, metabolism, excretion, and toxicity) prediction showed that vanillic acid exhibited reasonable pharmacodynamic, pharmacokinetic, and toxicity properties and, thus, could perfectly together with D. bupleuroides crude extract be incorporated in pharmaceutical preparations to counteract cancer and microbial invasion, as well as oxidative stress. Thus, it is concluded that D. bupleroides could be a potential source of therapeutically active compounds, which would be helpful for the discovery of clinically effective and safe drugs.