Adalikwu Stephen A, Louis Hitler, Iloanya Anthony C, Edet Henry O, Akem Martilda U, Eno Ededet A, Manicum Amanda-Lee E
Computational and Bio-Simulation Research Group, University of Calabar, Calabar, P.M.B1115, Nigeria.
Department of Pure and Applied Chemistry, University of Calabar, Calabar, P.M.B1115, Nigeria.
ACS Appl Bio Mater. 2022 Dec 19;5(12):5887-5900. doi: 10.1021/acsabm.2c00855. Epub 2022 Nov 22.
Nanostructures such as nanosheets, nanotubes, nanocages, and fullerenes have been extensively studied as potential candidates in various fields since the advancement of nanoscience. Herein, the interaction between biguanides (BGN) and metformin (MET) on the modified covalent organic framework (COF), COF-B, and COF-Al was investigated using density functional theory at the ωB97XD/6-311+G (d, p) level of computation to explore a new drug delivery system. The electronic properties evaluation reveals that the studied surfaces are suited for the delivery of both drug molecules. The calculated adsorption energies and basis set superposition errors (BSSE) ranged between -21.20 and -65.86 kJ/mol. The negative values obtained are an indication of excellent interaction between the drug molecules and the COF surfaces. Moreover, BGN is better adsorbed on COF-B with of -65.86 kJ/mol, while MET is better adsorbed on COF-Al with = -47.30 kJ/mol. The analysis of the quantum theory of atom in molecules (QTAIM) explained the nature and strength of intermolecular interaction existing between the drug molecules BGN and MET with the adsorbing surfaces. The analysis of noncovalent interaction (NCI) shows a weak hydrogen-bond interaction. Other properties such as quantum chemical descriptors and natural bond orbital (NBO) analysis also agree with the potential of COF surfaces as drug delivery systems. The electron localization function (ELF) is discussed, and it confirms the transitions occurring in the NBO analysis of the complexes. In conclusion, COF-B and COF-Al are suitable candidates for the effective delivery of BGN and MET.
自纳米科学取得进展以来，诸如纳米片、纳米管、纳米笼和富勒烯等纳米结构作为各个领域的潜在候选材料受到了广泛研究。在此，使用密度泛函理论在ωB97XD/6 - 311 + G(d, p)计算水平上研究了双胍（BGN）和二甲双胍（MET）在改性共价有机框架（COF）、COF - B和COF - Al上的相互作用，以探索一种新的药物递送系统。电子性质评估表明，所研究的表面适合两种药物分子的递送。计算得到的吸附能和基组叠加误差（BSSE）在 - 21.20至 - 65.86 kJ/mol之间。所获得的负值表明药物分子与COF表面之间存在良好的相互作用。此外，BGN在COF - B上的吸附效果更好，吸附能为 - 65.86 kJ/mol，而MET在COF - Al上的吸附效果更好，吸附能为 - 47.30 kJ/mol。分子中的原子量子理论（QTAIM）分析解释了药物分子BGN和MET与吸附表面之间存在的分子间相互作用的性质和强度。非共价相互作用（NCI）分析显示存在弱氢键相互作用。其他性质，如量子化学描述符和自然键轨道（NBO）分析，也与COF表面作为药物递送系统的潜力相符。讨论了电子定位函数（ELF），它证实了配合物NBO分析中发生的跃迁。总之，COF - B和COF - Al是有效递送BGN和MET的合适候选材料。
