Caron Giulia, Ermondi Giuseppe, Damiano Alessandro, Novaroli Laura, Tsinman Oksana, Ruell Jeffrey A, Avdeef Alex
Dipartimento di Scienza e Tecnologia del Farmaco, Università di Torino, Via P. Giuria 9, I-10125 Torino, Italy.
Bioorg Med Chem. 2004 Dec 1;12(23):6107-18. doi: 10.1016/j.bmc.2004.09.004.
This paper uses a recent approach toward drug discovery, in which in silico tools and experimental data are combined together to study the structural features of amlodipine and their relevance in the peculiar pharmacodynamic and pharmacokinetic profiles of this long acting calcium antagonist. Results reveal for amlodipine two families of conformers (folded and extended) but also demonstrate that protonation is the predominant factor governing amlodipine intermolecular interactions among which ionic forces play a major role.
本文采用了一种最新的药物发现方法，即将计算机模拟工具与实验数据相结合，以研究氨氯地平的结构特征及其与这种长效钙拮抗剂独特的药效学和药代动力学特征的相关性。结果表明，氨氯地平存在两类构象异构体（折叠型和伸展型），同时也证明质子化是决定氨氯地平分子间相互作用的主要因素，其中离子力起主要作用。
