Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran.
Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Nov 5;204:348-353. doi: 10.1016/j.saa.2018.06.077. Epub 2018 Jun 21.
In this study, we evaluated the effect of the Celecoxib (CXB) adsorption on the electronic and optical properties of BN fullerene by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the M06-2X functional and the 6-311+G** basis set. The calculated adsorption energies of CXB with the BN fullerene was evaluated at T = 298.15 K in the vacuum and solvent (water) environments with the M06-2X functional. UV absorption and IR spectra were calculated and studied in order to identify the most important changes happening as a consequence of interactions between CXB and BN fullerene. The results revealed that the adsorption of the CXB molecule from its NH head on the BN is more favorable than those of the SO and NH groups in the gas and solvent environments. It is anticipated that the applied BN fullerene could be suitable as a biomedical carrier for the delivery of CXB drug.
在这项研究中，我们使用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT），结合 M06-2X 泛函和 6-311+G**基组，评估了塞来昔布（CXB）吸附对 BN 富勒烯电子和光学性质的影响。在真空和溶剂（水）环境中，在 T=298.15 K 下，使用 M06-2X 泛函评估了 CXB 与 BN 富勒烯的吸附能。为了识别由于 CXB 和 BN 富勒烯之间的相互作用而发生的最重要的变化，计算并研究了 UV 吸收和 IR 光谱。结果表明，CXB 分子从其 NH 头吸附在 BN 上的吸附比在气体和溶剂环境中 SO 和 NH 基团的吸附更有利。预计所应用的 BN 富勒烯可作为用于输送 CXB 药物的生物医学载体。
