首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase.
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Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase.

机译:鉴定和表征人类造血前列腺素D2合酶的新抑制剂。

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摘要

Prostaglandin D(2) synthesised by the hematopoietic prostaglandin D(2) synthase has a pro-inflammatory effect in allergic asthma, regulating many hallmark characteristics of the disease. Here we describe identification of hematopoietic prostaglandin D(2) synthase inhibitors including cibacron blue, bromosulfophthalein and ethacrynic acid. Expansion around the drug-like ethacrynic acid identified a novel inhibitor, nocodazole, and a fragment representing its aromatic core. Nocodazole binding was further characterised by docking calculations in combination with conformational strain analysis. The benzyl thiophene core was predicted to be buried in the active site, binding in the putative prostaglandin binding site, and a likely hydrogen bond donor site identified. X-ray crystallographic studies supported the predicted binding mode.
机译:由造血前列腺素D(2)合酶合成的前列腺素D(2)在变应性哮喘中具有促炎作用,调节该疾病的许多标志性特征。在这里,我们描述了造血前列腺素D(2)合酶抑制剂的鉴定,其中包括西巴龙蓝,溴磺酞和乙炔酸。围绕药物状乙炔酸的扩展确定了一种新型抑制剂诺考达唑和一个代表其芳香核的片段。通过对接计算结合构象应变分析进一步表征了诺考达唑的结合。据预测,苄基噻吩核被埋在活性位点中,在假定的前列腺素结合位点中结合,并且鉴定出可能的氢键供体位点。 X射线晶体学研究支持预测的结合模式。

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