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首页> 外文期刊>International Journal of Phytopharmacy >In silico docking studies and in vitro xanthine oxidase inhibitory activity of commercially available terpenoids
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In silico docking studies and in vitro xanthine oxidase inhibitory activity of commercially available terpenoids

机译：在计算机对接研究和市售萜类化合物的体外黄嘌呤氧化酶抑制活性

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Objective Xanthine oxidase is a highly versatile enzyme that is widely distributed among different species. The hydroxylation of purines is catalysed by xanthine oxidase and especially the conversion of xanthine to uric acid. Xanthine oxidase inhibitors are much useful, since they possess lesser side effects compared to uricosuric and anti-inflammatory agents. The present study deals with in silico and in vitro xanthine oxidase inhibitory analysis of commercially available terpenoids (bisabolol, ?2-caryophyllene, limonene, and ?±- terpinene). Methods Molecular docking studies were performed using AutoDock 4.2 and in vitro xanthine oxidase inhibitory activity was carried out using xanthine as the substrate. In addition, enzyme kinetics was performed using Lineweaver Burkplot analysis. Allopurinol, a known xanthine oxidase inhibitor was used as the standard. Results The results revealed that bisabolol exhibited a lowest binding energy value of about -7.33 kcal/mol. All other compounds showed binding energy values ranging between -7.33 to -5.87 kcal/mol which was less than the standard (-4.78 kcal/mol). In the xanthine oxidase assay, IC 50 value of bisabolol was found to be 34.70 ?μg/ml, whereas that of allopurinol was 8.48 ?μg/ml. All the remaining compounds exhibited IC 50 values ranging between 34.70 to 68.45 ?μg/ml.? In the enzyme kinetic studies, bisabolol, ?2-caryophyllene showed non competitive and Limonene, ?±- terpinene and allopurinol showed competitive type of enzyme inhibition. Conclusion It can be concluded that terpenoids could be a promising remedy for the treatment of gout and related inflammatory disorders. Further in vivo studies are required to develop potential compounds with lesser side effects.
机译：目的黄嘌呤氧化酶是一种用途广泛的酶，广泛分布在不同物种之间。黄嘌呤氧化酶催化嘌呤的羟化反应，尤其是黄嘌呤向尿酸的转化。黄嘌呤氧化酶抑制剂非常有用，因为与排尿酸和抗炎药相比，它们的副作用较小。本研究涉及对市售萜类化合物（比沙波洛，β2-石竹烯，柠檬烯和α±萜品烯）的计算机模拟和体外黄嘌呤氧化酶抑制分析。方法使用AutoDock 4.2进行分子对接研究，并以黄嘌呤为底物进行体外黄嘌呤氧化酶抑制活性的研究。另外，使用Lineweaver Burkplot分析进行酶动力学。以已知的黄嘌呤氧化酶抑制剂别嘌醇为标准品。结果结果显示，比沙泊洛尔表现出最低的结合能值，约为-7.33 kcal / mol。所有其他化合物显示的结合能值在-7.33至-5.87 kcal / mol范围内，低于标准值（-4.78 kcal / mol）。在黄嘌呤氧化酶测定中，比沙泊洛的IC 50值为34.70μμg/ ml，而别嘌醇的IC 50为8.48μμg/ ml。其余所有化合物的IC 50值在34.70至68.45 µg / ml之间。在酶动力学研究中，比沙泊洛，β2-石竹烯显示无竞争性，柠檬烯，α±-萜品烯和别嘌醇显示竞争性的酶抑制类型。结论可以得出结论，萜类化合物可能是治疗痛风和相关炎症的有前途的药物。需要进一步的体内研究来开发具有较小副作用的潜在化合物。

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