Bin Iqbal Abdullah Jubair, Shahriar Rifat, Zubair Ahmed
Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology Dhaka Bangladesh
Department of Electrical Engineering, University of Southern California Los Angeles California USA.
Nanoscale Adv. 2024 Apr 22;6(11):2968-2979. doi: 10.1039/d4na00050a. eCollection 2024 May 29.
The development of novel nanosheet-based drug delivery systems requires a systematic understanding of the interactions between the drug and the nanosheet carrier under various physiological environments. In this work, we investigated electronic and quantum molecular descriptors of a SiC monolayer adsorbed with the anticancer drugs nitrosourea (NU) and carmustine (BCNU) using density functional theory (DFT). Our calculations revealed negative adsorption energies for both drugs, indicating a spontaneous and energetically favorable adsorption process. Density of states and orbital population analysis studies revealed that both drugs are capable of significantly (>30%) narrowing the gap between HOMO and LUMO, depending on the configuration of the adsorption complex. Furthermore, the electronic and quantum molecular descriptors were investigated in gas and water mediums to explore the effect of the solvent on the adsorption process. Our calculations predict a higher narrowing of the HOMO-LUMO gap in the water phase compared to the gas phase. Besides, a modest reduction in global hardness and a marked increase in the global electrophilicity index were observed after the adsorption of the drug molecules by the SiC nanosheet, indicating its high reactivity towards both NU and BCNU. Changing the medium to water showed a maximum 2× increase in the global electrophilicity index of the nanosheet for NU and a maximum 7× increase for BCNU. Additionally, the thermodynamic study of the adsorption process indicates that the formation energies at high temperatures are smaller than those at low temperatures, unfolding the potential of SiC nanosheet for application in the phototherapy of these drugs.
新型基于纳米片的药物递送系统的开发需要系统地了解在各种生理环境下药物与纳米片载体之间的相互作用。在这项工作中，我们使用密度泛函理论（DFT）研究了吸附有抗癌药物亚硝基脲（NU）和卡莫司汀（BCNU）的碳化硅单层的电子和量子分子描述符。我们的计算揭示了两种药物的负吸附能，表明吸附过程是自发的且在能量上是有利的。态密度和轨道布居分析研究表明，根据吸附复合物的构型，两种药物都能够显著（>30%）缩小最高占据分子轨道（HOMO）和最低未占分子轨道（LUMO）之间的能隙。此外，在气体和水介质中研究了电子和量子分子描述符，以探索溶剂对吸附过程的影响。我们的计算预测，与气相相比，水相中HOMO-LUMO能隙的缩小程度更高。此外，碳化硅纳米片吸附药物分子后，整体硬度适度降低，整体亲电性指数显著增加，表明其对NU和BCNU都具有高反应活性。将介质改为水后，纳米片对NU的整体亲电性指数最大增加2倍，对BCNU的整体亲电性指数最大增加7倍。此外，吸附过程的热力学研究表明，高温下的形成能小于低温下的形成能，揭示了碳化硅纳米片在这些药物光疗中的应用潜力。
