Sankirtha Hota, Thirumani Logalakshmi, Alex Arockia, Neha Brahma, Vimal Sugumar, Madar Inamul Hasan
Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai, IND.
Multiomics and Precision Medicine Laboratory, Center for Global Health Research, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai, IND.
Cureus. 2024 Apr 3;16(4):e57499. doi: 10.7759/cureus.57499. eCollection 2024 Apr.
Aim This study aimed to evaluate the potential antioxidant and anti-inflammatory properties of 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 extracts, which were then subjected to antioxidant and anti-inflammatory assays. Antioxidant activity was assessed using the HO 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 -derived compounds against inflammation and oxidative stress-related disorders, paving the way for future drug development endeavors. Results In the antioxidant assay, 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 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.
目的 本研究旨在通过多方面的方法评估活性化合物的潜在抗氧化和抗炎特性。该研究涵盖分子对接研究、计算药代动力学预测和体外评估，重点是了解它们的物理化学性质、药代动力学和分子相互作用。材料与方法 本研究在印度泰米尔纳德邦萨维塔医学院及医院、萨维塔医学与技术科学研究所（SIMATS）的生物化学研究部进行。该研究采用索氏提取法和甲醇提取技术获得提取物，然后对其进行抗氧化和抗炎测定。使用HO测定法评估抗氧化活性，通过卵白蛋白变性测定法确定抗炎潜力。对人血红素加氧酶1（HO-1）和人黄嘌呤氧化还原酶（XO）蛋白进行分子对接研究，以阐明潜在的治疗相互作用。此外，利用SwissADME、pkCSM和ADMETlab 2.0等计算工具预测物理化学和药代动力学性质，深入了解化合物的吸收、分布、代谢和排泄情况。这种综合方法旨在全面评估源自[具体物质]的化合物对炎症和氧化应激相关疾病的治疗潜力，为未来的药物开发努力铺平道路。结果 在抗氧化测定中，甲醇提取物的吸光度高达87.4%，表现出色，超过了参考标准。在抗炎测定中，提取物的吸光度约为79%，表明具有显著的抗炎潜力。奥瑞普烯、欧前胡素、卢旺廷和补骨脂素表现出良好的药代动力学性质并符合Lipinski五规则，表明具有良好的药物开发潜力。在分子对接中，欧前胡素对HHO-1和XO表现出最高的结合亲和力。结论 对[具体物质]的研究突出了其作为治疗剂的潜力，因其具有强大的抗氧化和抗炎特性。植物化学成分，如奥瑞普烯、欧前胡素、卢旺廷和补骨脂素，显示出良好的药代动力学特征，表明它们适合用于药物开发。分子对接分析表明欧前胡素是与关键酶结合最有效的物质，强调了其对炎症和氧化应激相关疾病的治疗潜力。
