Over the past decade, various research studies have proved the interconnection between the inflammatory pathways and diabetes complication in clinical condition. The present study evaluated the anti-inflammatory and antioxidant activity. Further, the sample was tested for its pharmacokinetics properties and the best compounds were docked with the diabetic markers (DPP IV (PDB-ID: IJ2E) and SGLT2 (PDB-ID: 7VSI)). C.verticillata showed a good hydrogen peroxide (78.3 ± 0.34%, IC50 = 287.81 µg/ml) and superoxide scavenging activity (52.7 ± 1.26%, IC50 = 796.15 µg/ml). In addition, the sample was checked for its anti-inflammatory activity with protein denaturation (57.4 ± 0.19%, IC50 = 471.5 µg/ml) and proteinase inhibition assay (68.3 ± 0.48%, IC50 = 213.42 µg/ml). Further, the bioactive compounds detected from HPLC-ESI-MS/MS analyzed sample were checked for its drug likeliness by checking its ADME properties and toxicological parameters. It has been observed that except Loliolide, all the other compounds have followed the physicochemical parameters and proved to exhibit drug likeliness characteristics. The bioactive compounds that follow the Lipinski’s rule were taken further for in silico molecular docking analysis with the diabetic protein markers (DPP IV and SGLT2). Docking results revealed that Pyro pheophorbide a with DPP IV and Dihydromonacolin L acid with SGLT2 have recorded a maximum docking score of (− 9.4 kcal/mol) and (− 9.2 kcal/mol), respectively. The observed results suggest that the identified and selected bioactive compounds from C.verticillata can be considered as a potential target molecule for the management of oxidative stress induced diabetic condition. Furthermore, the study also provides an insight on the effectiveness of the compounds on reducing the inflammation as well.

中文翻译：

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整合硅分子对接、轮叶藻 ADMET 分析与糖尿病标志物和体外抗炎活性

在过去的十年中，各种研究已经证明了临床条件下炎症途径与糖尿病并发症之间的相互联系。本研究评估了抗炎和抗氧化活性。此外，还测试了样品的药代动力学特性，并将最佳化合物与糖尿病标记物（DPP IV（PDB-ID：IJ2E）和 SGLT2（PDB-ID：7VSI））对接。C.verticillata 显示出良好的过氧化氢（78.3 ± 0.34%，IC50 = 287.81 µg/ml）和超氧化物清除活性（52.7 ± 1.26%，IC50 = 796.15 µg/ml）。此外，还通过蛋白质变性（57.4 ± 0.19%，IC50 = 471.5 µg/ml）和蛋白酶抑制测定（68.3 ± 0.48%，IC50 = 213.42 µg/ml）检查样品的抗炎活性。此外，通过检查其 ADME 性质和毒理学参数，检查从 HPLC-ESI-MS/MS 分析样品中检测到的生物活性化合物的药物可能性。据观察，除 Loliolide 外，所有其他化合物均遵循理化参数并被证明表现出药物似性特征。遵循 Lipinski 规则的生物活性化合物进一步与糖尿病蛋白标记物（DPP IV 和 SGLT2）进行计算机分子对接分析。对接结果显示，Pyro 脱镁叶绿酸 a 与 DPP IV 和二氢莫纳可林 L 酸与 SGLT2 记录的最大对接得分分别为 (− 9.4 kcal/mol) 和 (− 9.2 kcal/mol)。观察到的结果表明，从 C.verticillata 中鉴定和选择的生物活性化合物可被视为治疗氧化应激诱导的糖尿病状况的潜在靶分子。此外，该研究还深入了解了这些化合物在减轻炎症方面的有效性。