Kozlowska Mariana, Goclon Jakub, Rodziewicz Pawel
Institute of Chemistry, University of Bialystok, Hurtowa 1, 15-399, Bialystok, Poland,
J Mol Model. 2015 Apr;21(4):94. doi: 10.1007/s00894-015-2591-7. Epub 2015 Mar 21.
Ranitidine is a histamine H2-receptor antagonist that reduces gastric acid secretion. We studied the flexibility of the ranitidine molecule with the special focus on the network of diverse intramolecular hydrogen bonds: N-H⋯O, N-H⋯N, C-H⋯O, C-H⋯N and N-H⋯S. We performed static density functional theory calculations of global and local minima and analyzed their stability at finite temperature in the Car-Parrinello molecular dynamics simulations. We observed intramolecular H-bonds breaking/formation crucial for the structural rearrangements leading to the folding process. The lifetimes of the closed structures of ranitidine were also estimated. The existence of hydrogen bonds and their strength were confirmed on the basis of topological parameters in the bond critical points utilizing Quantum Theory of Atoms in Molecules.
雷尼替丁是一种组胺H2受体拮抗剂，可减少胃酸分泌。我们研究了雷尼替丁分子的灵活性，特别关注各种分子内氢键网络：N-H⋯O、N-H⋯N、C-H⋯O、C-H⋯N和N-H⋯S。我们对全局和局部极小值进行了静态密度泛函理论计算，并在Car-Parrinello分子动力学模拟中分析了它们在有限温度下的稳定性。我们观察到分子内氢键的断裂/形成对于导致折叠过程的结构重排至关重要。还估计了雷尼替丁封闭结构的寿命。利用分子中的原子量子理论，基于键临界点的拓扑参数证实了氢键的存在及其强度。
