{"title":"Smart drug delivery: a DFT study of C<sub>24</sub> fullerene and doped analogs for pyrazinamide.","authors":"Azam Moumivand, Fereshteh Naderi, Omid Moradi, Batoul Makiabadi","doi":"10.1039/d4na00560k","DOIUrl":null,"url":null,"abstract":"<p><p>The potential applicability of the C<sub>24</sub> nanocage and its boron nitride-doped analogs (C<sub>18</sub>B<sub>3</sub>N<sub>3</sub> and C<sub>12</sub>B<sub>6</sub>N<sub>6</sub>) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory. The adsorption energy (<i>E</i> <sub>ads</sub>), enthalpy (Δ<i>H</i>), and Gibbs free energy (Δ<i>G</i>) values for C<sub>24</sub>-PA, C<sub>18</sub>B<sub>3</sub>N<sub>3</sub>-PA, and C<sub>12</sub>B<sub>6</sub>N<sub>6</sub>-PA structures were calculated. The molecular descriptors such as electrophilicity (<i>ω</i>), chemical potential (<i>μ</i>), chemical hardness (<i>η</i>) and chemical softness (<i>S</i>) of compounds were investigated. Natural bond orbital (NBO) analysis confirms the charge transfer from the drug molecule to nanocarriers upon adsorption. Based on the quantum theory of atoms in molecules (QTAIM), the nature of interactions in the complexes was determined. These findings suggest that C<sub>24</sub> and its doped analogs are promising candidates for smart drug delivery systems and PA sensing applications, offering significant potential for advancements in targeted tuberculosis treatment.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6000,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11712202/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nanoscale Advances","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1039/d4na00560k","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The potential applicability of the C24 nanocage and its boron nitride-doped analogs (C18B3N3 and C12B6N6) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory. The adsorption energy (Eads), enthalpy (ΔH), and Gibbs free energy (ΔG) values for C24-PA, C18B3N3-PA, and C12B6N6-PA structures were calculated. The molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (η) and chemical softness (S) of compounds were investigated. Natural bond orbital (NBO) analysis confirms the charge transfer from the drug molecule to nanocarriers upon adsorption. Based on the quantum theory of atoms in molecules (QTAIM), the nature of interactions in the complexes was determined. These findings suggest that C24 and its doped analogs are promising candidates for smart drug delivery systems and PA sensing applications, offering significant potential for advancements in targeted tuberculosis treatment.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
