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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >Design, molecular docking, synthesis and evaluation of some novel heterocyclic analogues of diclofenac as potent analgesic and antiinflammatory agents with less ulcerogenicity
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Design, molecular docking, synthesis and evaluation of some novel heterocyclic analogues of diclofenac as potent analgesic and antiinflammatory agents with less ulcerogenicity

机译：设计，分子对接，合成和评价一些新的双氯芬酸杂环类似物作为有效的镇痛药和消炎药，其致溃疡性较小

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摘要

Diclofenac sodium is being used for the treatment of pain and inflammation. But as all the NSAIDs are suffering from severe GI toxicities, Diclofenac sodium is also not an exception to these toxocities. The GI toxicity associated with all traditional NSAIDs is mainly due to the presence of free carboxylic group. In the present research work, the main motto was to develop some new heterocyclic analogues of diclofenac as potential analgesic and anti-inflammatory agents with negligible ulcerogenicity. In this paper various heterocyclic analogues of diclofenac were designed by replacing the free –COOH with some less acidic heterocycles and evaluated for COX-1, COX-2 and LTA4 hydrolase binding ability by molecular docking. The most potent ligands were selected as the lead and structural modifications were done to the selected lead compounds in order to increase the potency. Finally these potent ligands were synthesized and characterized by FTIR and 1HNMR. Furthermore the synthesized compounds were also tested for their analgesic, anti-inflammatory and ulcerogenicity activities. Out of all the synthesized compounds, 6 new compounds were found to have significant analgesic and anti-inflammatory activities with negligible ulcerogenicity.
机译：双氯芬酸钠被用于治疗疼痛和炎症。但是由于所有的非甾体抗炎药都患有严重的胃肠道毒性，双氯芬酸钠也不是这些毒性的例外。与所有传统非甾体抗炎药相关的胃肠道毒性主要是由于存在游离羧基。在当前的研究工作中，主要座右铭是开发一些新的双氯芬酸杂环类似物，作为潜在的止痛药和消炎药，其致溃疡性可忽略不计。本文通过用较少酸性的杂环取代游离的–COOH设计了双氯芬酸的各种杂环类似物，并通过分子对接评估了COX-1，COX-2和LTA4水解酶的结合能力。选择最有效的配体作为前导，并对所选的前导化合物进行结构修饰以增加效价。最后，合成了这些有效的配体，并通过FTIR和1HNMR对其进行了表征。此外，还测试了合成的化合物的镇痛，抗炎和致溃疡活性。在所有合成的化合物中，发现有6种新化合物具有明显的止痛和抗炎活性，而致溃疡性可忽略不计。

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