R&D Center, Youai Co., Ltd, Gyeonggi Bio-Center, Suwon, Gyeonggi-do 443-766, South Korea.
Bioorg Med Chem Lett. 2012 Jun 15;22(12):3983-7. doi: 10.1016/j.bmcl.2012.04.094. Epub 2012 Apr 30.
Chalcones have an affinity for many receptors, enzymes, and transcription factors as flavonoid analogues. Their most studied pharmacological action is that of vasodilatation due to inhibition of phosphodiesterase 5A1 (PDE5A1). To this end, we have established a recursive partitioning model with 3 chemical descriptors for the prediction of compounds that can inhibit PDE5A1. This model was able to predict active compounds with an accuracy of 82.8%. Compound 4 was found to be a potent and selective inhibitor, with a relatively low IC(50) value. The binding mechanism of this compound was also investigated through molecular docking studies.
查耳酮作为类黄酮类似物，对许多受体、酶和转录因子具有亲和力。它们最被研究的药理学作用是通过抑制磷酸二酯酶 5A1（PDE5A1）来舒张血管。为此，我们建立了一个具有 3 个化学描述符的递归分区模型，用于预测可以抑制 PDE5A1 的化合物。该模型能够以 82.8%的准确率预测活性化合物。发现化合物 4 是一种强效且选择性的抑制剂，其 IC50值相对较低。还通过分子对接研究调查了该化合物的结合机制。
