Al-Maarif University College, Department of Nursing, Iraq.
University of Basra College of Pharmacy, Iraq; National University of Sciences and Technology College of Pharmacy, Pakistan.
J Biotechnol. 2022 Nov 20;359:142-147. doi: 10.1016/j.jbiotec.2022.10.001. Epub 2022 Oct 4.
By applying periodic DFT computations, the possible employment of BC nanotube (BCNT) as a drug delivery system (DDS) for Thiotepa (TPA) anticancer medicine has been examined. Quantum mechanics computations by the B3LYP-6-31 +G(d,p) method with dispersion correction including to be used for calculation the details of electronic, geometric, and energetic features of the interactions between TPA drug and BCNT. The appropriate orientation for the TPA interacting with BCNT has been assessed and adsorption energies (ΔE) have been computed. The band distance of S and B atom in complex C is about 1.89 Å, also the value of ΔE of - 29.83 kcal/mol in most stable compounds. By applying frontier molecular orbital analysis, it has been assessed that during stimulation, TPA medicine performs as HOMO and delivers the charge towards the LUMO, i.e., BCNT. In the aqueous phase, the λ of BCNT-AP complex is blue-shifted by 36 nm. Drug delivery to the specific cells after protonation has been studied, due to the point that cancer cells have lower pH than others. The value of computed solvation energy (ΔE) shows the solubility BCNT@TPA system in the water phase. The effects of the present investigation verified the ability of BCNT as a drug delivery agent for TPA in the treatment of cancer.
通过应用周期性 DFT 计算，研究了 BC 纳米管 (BCNT) 作为噻替派 (TPA) 抗癌药物的药物输送系统 (DDS) 的可能性。采用 B3LYP-6-31+G(d,p)方法结合弥散修正的量子力学计算，用于计算 TPA 药物与 BCNT 之间相互作用的电子、几何和能量特征的细节。评估了 TPA 与 BCNT 相互作用的适当取向，并计算了吸附能 (ΔE)。复合物 C 中 S 和 B 原子的能带距离约为 1.89 Å，最稳定化合物的 ΔE 值为-29.83 kcal/mol。通过进行前沿分子轨道分析，评估了在刺激过程中，TPA 药物作为 HOMO 发挥作用，并将电荷输送到 LUMO，即 BCNT。在水溶液中，BCNT-AP 复合物的 λ 发生了 36nm 的蓝移。由于癌细胞的 pH 值低于其他细胞，研究了质子化后药物向特定细胞的输送。计算得到的溶剂化能 (ΔE) 值表明 BCNT@TPA 体系在水相中的溶解度。本研究的结果验证了 BCNT 作为 TPA 治疗癌症的药物输送剂的能力。
