麻槿籽多酚丰富提取物中具有潜在药用特性化合物的抗氧化评估和计算预测及其作为抗糖尿病和神经保护靶点的研究：通过体外和计算研究进行评估。
Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies.
机构信息
Phytomedicine and Toxicology Unit, Biochemistry Programme, Department of Chemical Sciences, College of Sciences, Afe-Babalola University, P.M.B 5454, Ado-Ekiti, Ekiti State, Nigeria.
Department of Medical Biochemistry, College of Medicine and Health Sciences, Afe Babalola University, P.M.B 5454, Ado-Ekiti, Ekiti State, Nigeria.
出版信息
BMC Complement Med Ther. 2023 Jun 19;23(1):203. doi: 10.1186/s12906-023-04023-7.
BACKGROUND
Reports have implicated diabetes mellitus (DM) and Alzheimer's disease (AD) as some of the global persistent health challenges with no lasting solutions, despite of significant inputs of modern-day pharmaceutical firms. This study therefore, aimed to appraise the in vitro antioxidant potential, enzymes inhibitory activities, and as well carry out in silico study on bioactive compounds from polyphenolic-rich extract of Hibiscus cannabinus seed (PEHc).
METHODS
In vitro antioxidant assays were performed on PEHc using standard methods while the identification of phytoconstituents was carried out with high performance liquid chromatography (HPLC). For the in silico molecular docking using Schrodinger's Grid-based ligand docking with energetics software, seven target proteins were retrieved from the database ( https://www.rcsb.org/ ).
RESULTS
HPLC technique identified twelve chemical compounds in PEHc, while antioxidant quantification revealed higher total phenolic contents (243.5 ± 0.71 mg GAE/g) than total flavonoid contents (54.06 ± 0.09 mg QE/g) with a significant (p < 0.05) inhibition of ABTS (IC = 218.30 ± 0.87 µg/ml) and 1, 1-diphenyl-2-picrylhydrazyl free radicals (IC = 227.79 ± 0.74 µg/ml). In a similar manner, the extract demonstrated a significant (p < 0.05) inhibitory activity against α-amylase (IC = 256.88 ± 6.15 µg/ml) and α-glucosidase (IC = 183.19 ± 0.23 µg/ml) as well as acetylcholinesterase (IC = 262.95 ± 1.47 µg/ml) and butyrylcholinesterase (IC = 189.97 ± 0.82 µg/ml), respectively. Furthermore, In silico study showed that hibiscetin (a lead) revealed a very strong binding affinity energies for DPP-4, (PDB ID: 1RWQ) and α-amylase (PDB ID: 1SMD), gamma-tocopherol ( for peptide-1 receptor; PDB ID: 3C59, AChE; PDB ID: 4EY7 and BChE; PDB ID: 7B04), cianidanol for α-glucosidase; PDB ID: 7KBJ and kaempferol for Poly [ADP-ribose] polymerase 1 (PARP-1); PDB ID: 6BHV, respectively. More so, ADMET scores revealed drug-like potentials of the lead compounds identified in PEHc.
CONCLUSION
As a result, the findings of this study point to potential drug-able compounds in PEHc that could be useful for the management of DM and AD.
背景
有报道称，糖尿病（DM）和阿尔茨海默病（AD）是一些全球性的持续健康挑战，尽管现代制药公司投入了大量资金，但仍没有持久的解决方案。因此，本研究旨在评估富含类黄酮的葫芦巴籽多酚提取物（PEHc）的体外抗氧化潜力、酶抑制活性，并进行基于计算机的生物活性化合物研究。
方法
使用标准方法在 PEHc 上进行体外抗氧化测定，同时使用高效液相色谱法（HPLC）鉴定植物成分。使用 Schrodinger 的基于网格的配体对接与能量学软件进行基于计算机的分子对接，从数据库（https://www.rcsb.org/）中检索到七种靶蛋白。
结果
HPLC 技术鉴定出 PEHc 中的十二种化学化合物，而抗氧化定量显示总酚含量（243.5 ± 0.71 mg GAE/g）高于总黄酮含量（54.06 ± 0.09 mg QE/g），ABTS（IC = 218.30 ± 0.87 μg/ml）和 1,1-二苯基-2-苦基肼自由基（IC = 227.79 ± 0.74 μg/ml）的抑制作用具有显著意义（p < 0.05）。同样，提取物对α-淀粉酶（IC = 256.88 ± 6.15 μg/ml）和α-葡萄糖苷酶（IC = 183.19 ± 0.23 μg/ml）以及乙酰胆碱酯酶（IC = 262.95 ± 1.47 μg/ml）和丁酰胆碱酯酶（IC = 189.97 ± 0.82 μg/ml）均表现出显著的抑制活性（p < 0.05）。此外，计算机研究表明，大麻素（一种先导化合物）对 DPP-4（PDB ID：1RWQ）和α-淀粉酶（PDB ID：1SMD）、γ-生育酚（肽-1 受体；PDB ID：3C59、AChE；PDB ID：4EY7 和 BChE；PDB ID：7B04）、西那地尔对α-葡萄糖苷酶；PDB ID：7KBJ 和山奈酚对聚 ADP-核糖聚合酶 1（PARP-1）；PDB ID：6BHV 具有很强的结合亲和力能。更重要的是，ADMET 评分揭示了 PEHc 中鉴定的先导化合物具有潜在的药物潜力。
结论
因此，本研究的结果表明，PEHc 中可能存在可用于治疗 DM 和 AD 的潜在药物化合物。
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