Phytochemical groups present in ERCO.

Curculigo orchioides (C. orchioides), a traditionally valued medicinal plant, has been utilized for centuries in the management of various ailments, but its full spectrum of therapeutical potentials remains underexplored. This study aimed to perform GC-MS profiling of bioactive phytochemicals as well as to evaluate the antioxidant and anti-diabetic properties of the ethanolic root extract of C. orchioides (ERCO) through an integrative approach combining in vitro, in vivo, and in silico methods. Phytochemical screening confirmed the presence of some major bioactive phytochemical groups including alkaloids, flavonoids, tannins, saponins, and steroids which are well-known for their pharmacological relevance. Antioxidant activity was demonstrated through high levels of total phenolic content (TPC), total flavonoid content (TFC), total tannin content (TTC) determined as 44.055 mg GAE/gm, 0.6768 mg QE/gm, and 103.375 mg TAE/gm of dry weight extract, respectively, along with notable ferric reducing antioxidant power (FRAP). Anti-diabetic potential was supported by significant in vitro inhibition of pancreatic α-amylase and α-glucosidase enzymes, with IC50 values of 84.17 μg/mL and 36.33 μg/mL, respectively. In vivo studies in alloxan-induced diabetic mice further validated the extract’s substantial blood glucose-reduction abilities (47.28% and 52.11% at the dose of 100 mg/kg and 200 mg/kg body-weight, respectively), indicating the potential for blood sugar regulation. GC-MS profiling confirmed the presence of 23 major phytochemicals, which were subjected to molecular docking studies against human glutathione peroxidase, peroxiredoxin 5, Catalase, sulfonylurea receptor 1 (SUR1), α-amylase, and α-glucosidase. Among them, 2-epoxy-3,4-dihydroxycyclohexano[a]pyrene (CID: 41322) emerged as a lead compound, exhibiting strong binding affinities for both α-amylase (−9.1 kcal/mol) and α-glucosidase (−8.8 kcal/mol). ADMET predictions and stable molecular dynamics simulation outcomes further underscored its drug-likeness. Collectively, these findings position ERCO as a promising source of natural antioxidants and anti-diabetic agents, while identifying 2-epoxy-3,4-dihydroxycyclohexano[a]pyrene as a potential therapeutic lead. This investigation provides a foundation for future drug development, and, further experimental validations, isolation of active compounds, and subsequent clinical studies are required to validate its safety and efficacy.

Curculigo orchioides（C. orchioides）是一种传统名贵药用植物，数百年来被用于多种病症的调理，但其完整的治疗潜力仍未得到充分探索。本研究旨在通过结合体外（in vitro）、体内（in vivo）与计算机虚拟（in silico）的整合研究方法，对仙茅乙醇根提取物（ERCO）中的活性植物化学成分进行GC-MS（气相色谱-质谱联用）谱学分析，并评估其抗氧化与抗糖尿病活性。植物化学筛选证实，提取物中含有生物碱、黄酮类、单宁类、皂苷类和甾体类等主要活性植物化学成分群，这些成分均因具有明确的药理学意义而被广泛研究。抗氧化活性方面，提取物的总酚含量（total phenolic content, TPC）、总黄酮含量（total flavonoid content, TFC）与总单宁含量（total tannin content, TTC）分别达到44.055 mg没食子酸当量/g、0.6768 mg槲皮素当量/g及103.375 mg鞣酸当量/g干提取物，同时展现出显著的铁还原抗氧化能力（ferric reducing antioxidant power, FRAP）。抗糖尿病活性方面，提取物可显著体外抑制胰腺α-淀粉酶与α-葡萄糖苷酶，二者的半最大抑制浓度（half maximal inhibitory concentration, IC50）分别为84.17 μg/mL与36.33 μg/mL。体内实验以四氧嘧啶诱导的糖尿病小鼠为模型，进一步证实提取物具有显著的降血糖能力：在100 mg/kg与200 mg/kg体重剂量下，血糖分别降低47.28%与52.11%，表明其具备血糖调节潜力。GC-MS谱学分析证实提取物中存在23种主要植物化学成分，本研究针对人源谷胱甘肽过氧化物酶、过氧化物还原酶5、过氧化氢酶、磺酰脲受体1（SUR1）、α-淀粉酶与α-葡萄糖苷酶对这些成分开展了分子对接研究。其中，2-环氧-3,4-二羟基环己烷并[a]芘（CID: 41322）成为潜在先导化合物，对α-淀粉酶（结合能为-9.1 kcal/mol）与α-葡萄糖苷酶（结合能为-8.8 kcal/mol）均展现出极强的结合亲和力。ADMET（吸收-分布-代谢-排泄-毒性）预测结果与稳定的分子动力学模拟结果进一步证实其具备类药性质。综上，本研究结果表明仙茅乙醇根提取物（ERCO）是极具潜力的天然抗氧化剂与抗糖尿病药物来源，同时确定2-环氧-3,4-二羟基环己烷并[a]芘为潜在的治疗先导化合物。本研究为后续药物开发奠定了基础，但仍需开展进一步的实验验证、活性成分分离及后续临床研究，以证实其安全性与有效性。