作为药物受体的对氯杯[4]芳烃的实验数据和密度泛函理论数据。

Kadir M A, Abdul Razak F I, Haris N S H

Advanced Nano Materials (ANoMa) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Terengganu, Terengganu, Malaysia.

Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Terengganu, Terengganu, Malaysia.

Data Brief. 2020 Oct;32:106263. doi: 10.1016/j.dib.2020.106263. Epub 2020 Sep 2.

The data in this article provide information on spectroscopic and theoretical data for -chlorocalix[4]arene when combined with selected drugs, such as paracetamol, ibuprofen, and cetirizine. The present spectroscopic data are generated from Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (H NMR and C NMR), and Ultraviolet-Visible spectroscopy (UV-Vis) as the key tools for molecular characterization. The measurement of the optimization energy, interaction energy, and the band gap energy between the molecules was calculated by Gaussian 09 software. It is interesting to note that of the three titled drugs identified, -chlorocalix[4]arene showed the highest interaction energy with paracetamol, followed by ibuprofen and cetirizine.

本文中的数据提供了与对乙酰氨基酚、布洛芬和西替利嗪等选定药物结合时，对氯杯[4]芳烃的光谱和理论数据信息。目前的光谱数据来自傅里叶变换红外光谱（FTIR）、核磁共振（氢核磁共振和碳核磁共振）以及紫外可见光谱（UV-Vis），这些是分子表征的关键工具。分子间的优化能量、相互作用能和带隙能量的测量是通过高斯09软件计算的。值得注意的是，在所鉴定的三种标题药物中，对氯杯[4]芳烃与对乙酰氨基酚的相互作用能最高，其次是布洛芬和西替利嗪。