基于天然产物衍生物的黄嘌呤氧化酶抑制剂的计算机模拟和 3D-QSAR 研究。
In Silico and 3D QSAR Studies of Natural Based Derivatives as Xanthine Oxidase Inhibitors.
机构信息
Department of Pharmaceutical sciences, Maharshi Dayanand University Rohtak, Haryana, India.
Laboratory for Preservation Technology and Enzyme Inhibition Studies, Department of Pharmaceutical Sciences, Maharshi Dayanand University, Rohtak, Haryana, India.
出版信息
Curr Top Med Chem. 2019;19(2):123-138. doi: 10.2174/1568026619666190206122640.
BACKGROUND
A large number of disorders and their symptoms emerge from deficiency or overproduction of specific metabolites has drawn the attention for the discovery of new therapeutic agents for the treatment of disorders. Various approaches such as computational drug design have provided the new methodology for the selection and evaluation of target protein and the lead compound mechanistically. For instance, the overproduction of xanthine oxidase causes the accumulation of uric acid which can prompt gout.
OBJECTIVE
In the present study we critically discussed the various techniques such as 3-D QSAR and molecular docking for the study of the natural based xanthine oxidase inhibitors with their mechanistic insight into the interaction of xanthine oxidase and various natural leads.
CONCLUSION
The computational studies of deferent natural compounds were discussed as a result the flavonoids, anthraquinones, xanthones shown the remarkable inhibitory potential for xanthine oxidase inhibition moreover the flavonoids such as hesperidin and rutin were found as promising candidates for further exploration.
背景
大量的疾病及其症状是由特定代谢物的缺乏或过度产生引起的，这引起了人们对发现治疗疾病的新治疗剂的关注。各种方法，如计算药物设计，为选择和评估靶蛋白和先导化合物提供了新的方法学，从机制上阐明了问题。例如，黄嘌呤氧化酶的过度产生会导致尿酸的积累，从而引发痛风。
目的
在本研究中，我们批判性地讨论了 3-D QSAR 和分子对接等各种技术，以研究天然黄嘌呤氧化酶抑制剂及其对黄嘌呤氧化酶与各种天然配体相互作用的机制见解。
结论
讨论了不同天然化合物的计算研究结果表明，类黄酮、蒽醌、黄烷酮对黄嘌呤氧化酶具有显著的抑制作用，此外，橙皮苷和芦丁等类黄酮被认为是进一步探索的有希望的候选物。
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