Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

详细信息    查看全文

• 作者：N. Issaoui^a ; ^{issaoui_noureddine@yahoo.fr} ; H. Ghalla^a ; F. Bardak^b ; M. Karabacak^c ; N. Aouled Dlala^a ; H.T. Flakus^d ; B. Oujia^a ; ^e
• 关键词：H-bond ; Vibrational analysis ; AIM ; NBO ; Molecular docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：659-668
• 全文大小：1799 K
• 卷排序：1130

文摘

3-2TAA monomeric and dimeric structures have been optimized. Vibrational spectra of 3-2TAA were recorded and computed using by DFT method. Electronic transition properties and HOMO and LUMO energies were calculated. The NBO and AIM topologic analysis explained the intermolecular hydrogen bonding. Inhibitor activity of 3-2TAA with human MOAB is analyzed via molecular docking.