Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran.
Institute of Nanosciences and Nanotechnology, Arak University, 38156-8-8349, Arak, Iran.
J Mol Model. 2021 Nov 8;27(12):347. doi: 10.1007/s00894-021-04930-x.
The remarkable properties of pristine BO nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and BO in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/BO complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in BO, and indirect drug interaction the middle of the R1 ring cavity of the BO nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (E) of the BO nanosheet in the most stable complex. The present study results affirmed the application of BO nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.
使用周期性密度泛函理论计算研究了原始 BO 纳米片作为吸附和脱附 TEPA 抗癌药物的纳米载体的特性，用于设计潜在的药物输送平台。我们研究了药物分子和 BO 在气相和水相之间形成的所有稳定配合物的吸附能，以及配合物的电子结构分析。研究了药物/BO 配合物的不同吸附构型，包括三嗪环 C 原子、TEPA 药物中的 O 原子与 BO 中的 B 原子以及 BO 纳米片 R1 环腔中间的间接药物相互作用。TEPA 的摄取使最稳定配合物中 BO 纳米片的带隙 (E) 发生了 68.13%的显著变化。本研究结果证实了 BO 纳米片作为 TEPA 药物在治疗癌组织中的潜在载体的应用。
