Gündüz Miyase Gözde, Kaya Yesim, Şimşek Rahime, Sahin-Erdemli Inci, Şafak Cihat
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Hacettepe University, 06100, Ankara-Turkey.
Department of Pharmacology, Faculty of Pharmacy, Hacettepe University, 06100, Ankara-Turkey.
Iran J Pharm Res. 2016 Fall;15(4):763-775.
The present study reports a microwave-assisted method for the synthesis of twelve novel tricyclic 1,4-dihydropyridine derivatives in which dimethyl-substituted cyclohexane and / or tetrahydrothiophene rings are fused to the DHP ring. The structures of the compounds were confirmed by spectral methods and elemental analysis. The potassium channel opening effects of the compounds were determined on rat mesenteric arteries and urinary bladders. The obtained results indicated that some compounds produced mesenteric artery-selective relaxant properties and the effects of these compounds were mediated through ATP-sensitive potassium channels. The replacement of the second tetrahydrothiophene ring with dimethyl-substituted cyclohexane ring led to more active compounds. Docking studies were carried out to understand the interactions of the compounds with the active site of potassium channel. The unsubstituted nitrogen atom on the 1,4-dihydropyridine ring and one of the sulfonyl oxygens were found to be important for the formation of hydrogen bonds to stabilize the compound in the center of the cavity. The nature and position of phenyl ring substituents were also effective on the activity of the compounds. Finally, a theoretical study was established to predict the ADME of the most active compounds.
本研究报道了一种微波辅助合成十二种新型三环1,4 - 二氢吡啶衍生物的方法,其中二甲基取代的环己烷和/或四氢噻吩环与二氢吡啶(DHP)环稠合。通过光谱方法和元素分析确定了化合物的结构。在大鼠肠系膜动脉和膀胱上测定了这些化合物的钾通道开放效应。所得结果表明,一些化合物具有肠系膜动脉选择性舒张特性,且这些化合物的作用是通过ATP敏感性钾通道介导的。用二甲基取代的环己烷环取代第二个四氢噻吩环可得到活性更高的化合物。进行了对接研究以了解化合物与钾通道活性位点的相互作用。发现1,4 - 二氢吡啶环上未取代的氮原子和其中一个磺酰氧基对于形成氢键以将化合物稳定在腔中心很重要。苯环取代基的性质和位置对化合物的活性也有影响。最后,建立了一项理论研究来预测最具活性化合物的吸收、分布、代谢和排泄(ADME)情况。