Department of Biology, College of Science, University of Bahrain, Sakhir P.O. Box 32038, Bahrain.
Department of Chemistry, University of Management and Technology (UMT), C-11, Johar Town Lahore, Lahore 54770, Pakistan.
Molecules. 2023 Dec 14;28(24):8092. doi: 10.3390/molecules28248092.
In this study, for the first time, boron oxide nanoflake is analyzed as drug carrier for favipiravir using computational studies. The thermodynamic stability of the boron oxide and favipiravir justifies the strong interaction between both species. Four orientations are investigated for the interaction between the favipiravir and the BO nanoflake. The E of the most stable orientation is -26.98 kcal/mol, whereas the counterpoise-corrected energy is -22.59 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are performed to obtain insights about the behavior and the types of interactions that occur between BO nanoflake and favipiravir. The results indicate the presence of hydrogen bonding between the hydrogen in the favipiravir and the oxygen in the BO nanoflake in the most stable complex (FAV@BO-C1). The electronic properties are investigated through frontier molecular orbital analysis, dipole moments and chemical reactivity descriptors. These parameters showed the significant activity of BO for favipiravir. NBO charge analysis transfer illustrated the charge transfer between the two species, and UV-VIS analysis confirmed the electronic excitation. Our work suggested a suitable drug carrier system for the antiviral drug favipiravir, which can be considered by the experimentalist for better drug delivery systems.
在这项研究中，首次使用计算研究分析了氧化硼纳米片作为非那韦的药物载体。氧化硼和非那韦之间的热力学稳定性证明了两者之间存在强烈的相互作用。研究了非那韦与 BO 纳米片相互作用的四种取向。最稳定取向的 E 值为-26.98 kcal/mol，而经过对消质子校正后的能量为-22.59 kcal/mol。进行非共价相互作用指数（NCI）和原子在分子中的量子理论（QTAIM）分析，以深入了解 BO 纳米片与非那韦之间发生的相互作用的行为和类型。结果表明，在最稳定的复合物（FAV@BO-C1）中，非那韦中的氢和 BO 纳米片中的氧之间存在氢键。通过前沿分子轨道分析、偶极矩和化学反应性描述符研究了电子性质。这些参数表明 BO 对非那韦具有显著的活性。NBO 电荷分析转移说明了两种物质之间的电荷转移，而 UV-VIS 分析证实了电子激发。我们的工作为抗病毒药物非那韦提供了一种合适的药物载体系统，实验人员可以考虑使用该系统来改善药物输送系统。
