A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule
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- 作者：Mariana Kozlowska ; Jakub Goclon ; Pawel Rodziewicz
- 关键词：Ranitidine ; Intramolecular hydrogen bonds ; AIM analysis ; Car ; Parrinello molecular dynamics ; Structural flexibility
- 刊名：Journal of Molecular Modeling
- 出版年：2015
- 出版时间：April 2015
- 年：2015
- 卷：21
- 期：4
- 全文大小：2,031 KB
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17. ht - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Biomedicine
Molecular Medicine
Health Informatics and Administration
Life Sciences
Computer Application in Life Sciences - 出版者：Springer Berlin / Heidelberg
- ISSN：0948-5023
文摘
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.