Tabtimsai Chanukorn, Watkhaolam Sitthichai, Palasri Sutasinee, Rakrai Wandee, Kaewtong Chatthai, Wanno Banchob
Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Muang, Maha Sarakham, 44000, Thailand.
Multidisplinary Research Unit of Pure and Applied Chemistry, Department of Chemistry, Faculty of Science, Mahasarakham University, Kantharawichai, Maha Sarakham, 44150, Thailand.
J Mol Graph Model. 2023 Oct 21;126:108654. doi: 10.1016/j.jmgm.2023.108654.
The main challenge has been focused on ibuprofen drug detection and adsorption of boron nitride nanotube (BNNT) doping with transition metal (TM = Fe, Ni, and Pt) atoms using the density functional theory calculation in gas and water phases. The geometrical structures, adsorption energies, solvation energies, and electronic properties were examined. The optimized geometries show that the ibuprofen molecule oriented itself at different bond distances and angles with respect to BNNT surface. The calculated results display exothermic adsorption processes for all ibuprofen/BNNT and ibuprofen/TM-doped BNNT complexes. Ibuprofen molecule can absorb on the Fe-, Ni-, and Pt-doped BNNTs via a stronger interaction than those of pristine BNNT in both gas and water phases in which the Fe doping on N site of BNNT shows the strongest interaction with ibuprofen molecule. The H (head) site of ibuprofen molecule to BNNT surface shows stronger interaction than M (middle) and T (tail) sites. The short of adsorption distance and the large of charge transfer correspond to the high adsorption strength of TM-doped BNNTs toward ibuprofen molecule. Charge analysis confirms the partial charge transfer occurring from the ibuprofen molecule to the BNNTs. The solvation energies in water solution reveal that the ibuprofen molecule adsorbed on TM-doped BNNTs is more soluble than pristine BNNT. The work functions of BNNTs are reduced by ibuprofen adsorption. A short recovery times and suitable desorption temperatures are observed for the ibuprofen desorption on pristine BNNT and TM-doped BNNT surfaces. After ibuprofen adsorption, the energy levels and energy gaps of Fe-, Ni-, and Pt-doped BNNTs are changed in which Ni doping on B atom of BNNT displays the largest change. The quantum molecular characteristics of BNNT will be changed after ibuprofen adsorption. The orbital distributions are occurred around the ibuprofen molecule and doping site. The alteration in the density of states for TM-doped BNNT is considerably more pronounced compared to the pristine BNNT. Drawing from the achieved outcomes, it can be inferred that when employed for the delivery of ibuprofen in biological media, Fe-, Ni-, and Pt-doped BNNTs exhibits the greater suitability for the adsorption and detection of the ibuprofen molecule compared to pristine BNNT.
主要挑战集中在使用密度泛函理论计算，研究在气相和水相中，掺有过渡金属（TM = Fe、Ni和Pt）原子的氮化硼纳米管（BNNT）对布洛芬药物的检测和吸附。研究了其几何结构、吸附能、溶剂化能和电子性质。优化后的几何结构表明，布洛芬分子相对于BNNT表面以不同的键距和角度取向。计算结果显示，所有布洛芬/BNNT和布洛芬/TM掺杂BNNT配合物的吸附过程均为放热过程。在气相和水相中，布洛芬分子通过比原始BNNT更强的相互作用吸附在Fe、Ni和Pt掺杂的BNNTs上，其中BNNT的N位点上的Fe掺杂与布洛芬分子表现出最强的相互作用。布洛芬分子的H（头部）位点与BNNT表面的相互作用比M（中部）和T（尾部）位点更强。吸附距离短和电荷转移大对应于TM掺杂的BNNTs对布洛芬分子的高吸附强度。电荷分析证实了从布洛芬分子到BNNTs发生了部分电荷转移。水溶液中的溶剂化能表明，吸附在TM掺杂的BNNTs上的布洛芬分子比原始BNNT更易溶解。布洛芬的吸附降低了BNNTs的功函数。在原始BNNT和TM掺杂的BNNT表面上观察到布洛芬解吸的恢复时间短且解吸温度合适。布洛芬吸附后，Fe、Ni和Pt掺杂的BNNTs的能级和能隙发生变化，其中BNNT的B原子上的Ni掺杂变化最大。布洛芬吸附后BNNT的量子分子特性将发生变化。轨道分布出现在布洛芬分子和掺杂位点周围。与原始BNNT相比，TM掺杂的BNNT的态密度变化更为明显。根据所取得的结果可以推断，当用于生物介质中布洛芬的递送时，与原始BNNT相比，Fe、Ni和Pt掺杂的BNNTs对布洛芬分子的吸附和检测表现出更大的适用性。
