Azari Gharelar Shahnaz, Masoudi Shiva, Masnabadi Nasrin, Ghasemi Mohammad Hadi
Department of Chemistry, CT. C., Islamic Azad University, Tehran, Iran.
Department of Chemistry, Ro. C., Islamic Azad University, Roudehen, Iran.
BMC Chem. 2025 Aug 25;19(1):250. doi: 10.1186/s13065-025-01596-x.
This study examined the adsorption of the mechlorethamine (ME) anti-cancer drug loaded upon MgO nanocage using DFT: B3LYP (6-31G* and 6-311G** basis set) and B3PW91 (6-31G* basis set) calculations. To clarify the electronic, thermochemical, and structural properties of drug (ME) complexes with MgO nanocages, DFT calculations were combined with the Quantum Theory of Atoms in Molecules (QTAIM) study. NBO analysis revealed that the maximum stability energy of the electronic transfer of ME into MgO nanocavities originated from the LP(1)N27 to LP*(1)Mg5 transition with an E2 value of 17.63 kcal mol. Further, the maximum stability energy value obtained from MgO nanocages to the drug ME was owing to the electronic shift from LP*(1) Mg 5 to σ*C 31-H 41 orbitals compared to the drug/nanotube complex with E2 = 0.81 kcal.mol-1. Based on the QTAIM results, -G(r)/V(r) value for the interaction between the H41 atom of the ME drug and the O13 atom of the nanocage [(C31-H41 (ME)…O13 (nanocage)] was about 0.37, indicating the covalent nature of the interaction. In the UV-Vis spectrum, the wavelength shift from 198 to 258 nm with the adsorption of the drug on the nanosorbent revealed a bathochromic change (red shift). The values of ∇2ρ and ρ are associated with hydrogen bonds between atoms H41 and O13 (∇2ρ = 0.0602; ρ = 0.0208) as well as atoms O15 and H43 ∇2ρ = 0.0525; ρ = 0.0179). Thus, the interactions mentioned in this series are related to hydrogen bonds. Accordingly, based on the results obtained, MgO nanoclusters can be used as a promising carrier for ME drug delivery.
本研究采用密度泛函理论（DFT）：B3LYP（6-31G和6-311G**基组）和B3PW91（6-31G基组）计算方法，研究了负载在氧化镁纳米笼上的氮芥（ME）抗癌药物的吸附情况。为阐明药物（ME）与氧化镁纳米笼配合物的电子、热化学和结构性质，将DFT计算与分子中的原子量子理论（QTAIM）研究相结合。自然键轨道（NBO）分析表明，ME向氧化镁纳米腔电子转移的最大稳定能源于孤对电子LP(1)N27到反键轨道LP*(1)Mg5的跃迁，E2值为17.63 kcal/mol。此外，与药物/纳米管配合物（E2 = 0.81 kcal/mol）相比，从氧化镁纳米笼到药物ME获得的最大稳定能值归因于电子从LP*(1)Mg5转移到σ*C31-H41轨道。基于QTAIM结果，ME药物的H41原子与纳米笼的O13原子之间相互作用的-G(r)/V(r)值[(C31-H41 (ME)…O13 (纳米笼)]约为0.37，表明该相互作用具有共价性质。在紫外可见光谱中，药物吸附在纳米吸附剂上时波长从198 nm移至258 nm，显示出红移现象。∇2ρ和ρ值与H41和O13原子之间的氢键（∇2ρ = 0.0602；ρ = 0.0208）以及O15和H43原子之间的氢键（∇2ρ = 0.0525；ρ = 0.0179）相关。因此，该系列中提到的相互作用与氢键有关。据此，基于所得结果，氧化镁纳米团簇可作为ME药物递送的有前景的载体。
