背景:心肌梗死是主要的健康挑战之一。开发新型抗心肌梗死药物的潜在载体具有重要意义。在本文中,基于第一原理计算,具有优异光电性能的单层WS2被验证为抗心肌梗死药物胺碘酮(AMD)的载体。研究表明,WS2吸附的AMD系统(WS2@AMD)保持结构稳定性,并产生-2.12eV的吸附能。Mulliken电荷分析显示电子从WS2原子转移到AMD原子。其中,C,N和O获得了0.51、0.37和0.56e电子的最大值,分别,而H和I失去了0.32和0.24e电子的最大值,分别。WS2吸附AMD系统的光学响应类似于WS2。两种材料在近紫外区和可见光区的光吸收系数均可达到105cm-1和104cm-1的数量级,应变使光吸收峰发生红移。讨论了WS2作为AMD载体的温控释放机制的可行性。该理论工作有助于提高二维纳米材料的性能,使其更好地作为药物递送载体提高心肌梗死的治疗效果。这些结果表明WS2单层在药物递送载体的开发中具有潜在的应用。
方法:在本研究中,基于第一原理计算,CASTEP仿真软件包用于研究材料的结构和性能。通过使用Ultrasoft伪势来考虑电子与离子之间的相互作用。为了消除由周期性计算引起的相邻结构之间的伪相互作用,如有必要,在垂直方向上放置不小于18的真空空间。不同的函数可能会产生不同的密度泛函计算结果。由于晶体结构对计算细节的敏感性低,广义梯度近似(GGA)下的PBE泛函最初用于结构优化,能量截止值设定为500eV。Grimme的色散校正用于使结果更准确。布里渊区(BZ)采用7×7×1K点网格进行采样,以确保原始晶格计算的可靠性。晶格矢量和原子坐标被放宽,每个原子的公差小于0.01eV/µ。原子位置的能量容限小于10-7eV/atom。计算带隙时,用HSE06混合函数对PBE函数的优化结构进行修改,得到更准确的结果。进行自旋极化DFT计算以计算电子结构。
BACKGROUND: Myocardial infarction is one of the major health challenges. It is of great significance to develop potential delivery carriers for new anti-myocardial infarction drugs. In this paper, based on first-principles calculations, monolayer WS2 with excellent photoelectric properties was verified as a carrier for the anti-myocardial infarction drug amiodarone (AMD). Studies have shown that the WS2-adsorbed AMD system (WS2@AMD) maintains structural stability and produces an adsorption energy of-2.12 eV. Mulliken charge analysis shows that electrons are transferred from WS2 atoms to AMD atoms. Among them, C, N and O obtained the maximum values of 0.51,0.37 and 0.56 e electrons, respectively, while H and I lost the maximum values of 0.32 and 0.24 e electrons, respectively. The optical response of WS2 adsorbed AMD system is similar to that of WS2. The light absorption coefficients of the two materials in the near ultraviolet region and the visible region can reach the order of 105 cm-1 and 104 cm-1, and the strain makes the light absorption peak red-shifted. The feasibility of temperature-controlled release mechanism of WS2 as AMD carrier was discussed. This theoretical work helps to improve the performance of two-dimensional nanomaterials and make them better as drug delivery carriers to improve the therapeutic effect of myocardial infarction. These results indicate that the WS2 monolayer has potential applications in the development of drug delivery carriers.
METHODS: In this study, based on first-principles calculations, the CASTEP simulation software package was used to study the structure and properties of materials. The interaction between electrons and ions is considered by using Ultrasoft pseudopotentials. In order to eliminate the spurious interaction between adjacent structures caused by periodic calculations, a vacuum space no less than 18 Å is placed in the vertical direction if necessary. Different functions may produce different density functional calculation results. Due to the low sensitivity of the crystal structure to the calculation details, the PBE functional under the generalized gradient approximation (GGA) was initially used for structural optimization, and the energy cutoff value was set to 500 eV. Grimme \'s dispersion correction was used to make the results more accurate. The Brillouin zone (BZ) is sampled by a 7 × 7 × 1 K-point grid to ensure the reliability of the original lattice calculation. The lattice vector and atomic coordinates are relaxed, and the tolerance of each atom is less than 0.01 eV/Å. The energy tolerance at the atomic position is less than 10-7 eV/atom. When calculating the band gap, the HSE06 hybrid functional is used to modify the optimized structure of the PBE functional to obtain more accurate results. Spin-polarized DFT calculations were performed to calculate the electronic structure.