W. Xu, Binhao Shao, Xingjie Xu
Feb 15, 2016
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Influential Citations
4
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The title compound, (S)-1-((1H-benzo[d][1,2,3]triazol-1-yl)oxy)-3-(4-(2-methoxyphenyl)piperazi-n-1-yl)propan-2-ol ( 1 ), belongs to a class of arylpiperazine derivatives that exhibit good bioactivity against α 1A -adrenoceptor. The current study describes conformational analysis of five energy-minimized conformers obtained at the B3LYP/6-31G(d) level of theory. The characteristically positive rotatory strengths at an excitation energy of 256 nm were achieved using time-dependent density functional theory (TDDFT) calculations. Molecular orbital studies clearly elucidated the origins of electronic transitions at 256 nm. The absolute configuration of (S)- 1 was unambiguously determined by single crystal X-ray diffraction analysis. Molecular docking solved the binding mode of 1 -α 1A -adrenoceptor complex. This work can serve as a basis for better drug design of highly selective antagonists with chirality.