目的本研究旨在通过多方面的方法评估Aeglemarmelos活性化合物的潜在抗氧化和抗炎特性。调查包括分子对接研究,计算药代动力学预测,和体外评估,专注于了解它们的生理化学性质,药代动力学,和分子相互作用。材料和方法这项研究是在生物化学研究部进行的,Saveetha医学院和医院,Saveetha医学和技术科学研究所(SIMATS),泰米尔纳德邦,印度。该研究采用索氏和甲醇提取技术获得了Aeglemarmelos提取物,然后进行抗氧化和抗炎试验。使用H2O2测定法评估抗氧化活性,而抗炎潜力是通过卵清蛋白变性试验确定的。用人血红素加氧酶1(HO-1)和人黄嘌呤氧化还原酶(XO)蛋白进行了分子对接研究,以阐明潜在的治疗相互作用。此外,像Swissadme这样的计算工具,pkCSM,和ADMETlab2.0用于预测理化和药代动力学特性,提供对化合物吸收的见解,分布,新陈代谢,和排泄曲线。这种综合方法旨在全面评估Aeglemarmelos衍生的化合物对炎症和氧化应激相关疾病的治疗潜力,为未来的药物开发工作铺平道路。结果在抗氧化剂测定中,依克木瓜甲醇块茎提取物表现出87.4%的异常吸收,超过参考标准。在抗炎试验中,提取物显示出大约79%的吸收,表明显著的抗炎潜力。Auraptene,欧周素,Luvangetin,补骨脂素和补骨脂素表现出良好的药代动力学特性,并遵守Lipinski规则5,表明有希望的药物开发潜力。在分子对接中,欧前胡素对HHO-1和XO的结合亲和力最高。结论对Aeglemarmelos的研究突出了其作为治疗剂的潜力,由于其有效的抗氧化和抗炎特性。植物化学成分,如auraptene,欧周素,Luvangetin,还有补骨脂素,显示有希望的药代动力学特征,表明它们适合药物开发。分子对接分析表明欧前胡素是关键酶最有效的结合剂,强调其对炎症和氧化应激相关疾病的治疗潜力。
Aim This study aimed to evaluate the potential antioxidant and anti-inflammatory properties of Aegle marmelos active compounds through a multifaceted approach. The investigation encompasses molecular docking studies, computational pharmacokinetic predictions, and in vitro assessments, with a focus on understanding their physiochemical properties, pharmacokinetics, and molecular interactions. Materials and methods This study was conducted in the Research Department of Biochemistry, Saveetha Medical College & Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Tamilnadu, India. The study employed Soxhlet and methanol extraction techniques to obtain Aegle marmelos extracts, which were then subjected to antioxidant and anti-inflammatory assays. Antioxidant activity was assessed using the H2O2 assay, while anti-inflammatory potential was determined via the egg albumin denaturation assay. Molecular docking studies were conducted with human heme oxygenase 1 (HO-1) and human zanthine oxidoreductase (XO) proteins to elucidate potential therapeutic interactions. Furthermore, computational tools like SwissADME, pkCSM, and ADMETlab 2.0 were utilized to predict physiochemical and pharmacokinetic properties, providing insights into the compound absorption, distribution, metabolism, and excretion profiles. This integrated approach aimed to comprehensively evaluate the therapeutic potential of Aegle marmelos-derived compounds against inflammation and oxidative stress-related disorders, paving the way for future drug development endeavors. Results In the antioxidant assay, Aegle marmelos methanolic tuber extracts showed exceptional absorption of 87.4%, surpassing the reference standard. In the anti-inflammatory assay, the extracts displayed an absorption of approximately 79%, indicating significant anti-inflammatory potential. Auraptene, imperatorin, luvangetin, and psoralen exhibited favorable pharmacokinetic properties and adherence to the Lipinski rule of 5, suggesting promising drug development potential. In molecular docking, imperatorin demonstrated the highest binding affinity to HHO-1 and XO. Conclusion The study on Aegle marmelos highlights its potential as a therapeutic agent due to its potent antioxidant and anti-inflammatory properties. Phytochemical constituents, such as auraptene, imperatorin, luvangetin, and psoralen, show promising pharmacokinetic profiles, suggesting their suitability for drug development. Molecular docking analysis reveals imperatorin as the most effective binder to key enzymes, emphasizing its therapeutic potential against inflammation and oxidative stress-related disorders.