Computational molecular perspectives on the interaction of propranolol with β-cyclodextrin in solution: Towards the drug-receptor mechanism of interaction

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• 作者：Abdulilah Dawoud Bani-Yaseen ^{abdulilah.baniyaseen@qu.edu.qa}
• 关键词：Drug-receptor interaction ; Orientation of guest ; Propranolol ; β-cyclodextrin ; Inclusion complex ; PM7 ; DFT ; ONIOM
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：227
• 期：Complete
• 页码：280-290
• 全文大小：1403 K
• 卷排序：227

文摘

Interaction of PPL with β-ARs is computationally mimicked as of PPL-β-CD. ADMP-MD, DFT, ONIOM, and SQM (PM7) were utilized to study the PPL-β-CD complexes. Thermodynamic quantities were simulated and compared with experimental results. ADMP-MD demonstrated the high stability of the 3-D geometry of PPL-β-CD complexes. The role of several H-bonds is significant in stabilizing the PPL-β-CD complexes.