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首页> 外文期刊>Structural Chemistry >Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-doped single-wall carbon nanotubes: an ab initio study
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Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-doped single-wall carbon nanotubes: an ab initio study

机译：从头算研究异烟肼和吡嗪酰胺药物分子在氮掺杂单壁碳纳米管上的吸附

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摘要

The noncovalent functionalizations of isoniazid (INH) and pyrazinamide (PZA) antitubercular drugs adsorbed onto perfect and N-doped (6,6) and (10,0) singlewall carbon nanotubes (SWCNTs) have been studied using density functional theory (DFT). The binding energies (B.Es), electronic properties, and nature of interaction for the two nanotube model systems have been compared for both periodic and cluster models. The variations in energy values with distance at the DFT/LDA and DFT/GGA levels of calculation can help in correlating the weak noncovalent functionalization governed by the Lennard-Jones type of interactions. The two molecules exhibit a similar pattern of adsorption onto the nanotube sidewall for periodic and cluster models; however, the B.E. values are comparatively higher for the periodic model counterparts. The negative B.E. values suggest the thermodynamic favorability toward the adsorption and presence of N dopant atom facilitates in better drug binding with the tube sidewall. The frontier orbital analysis and global reactivity descriptors before and after functionalization of INH and PZA onto the SWCNTs corresponding to cluster models are compared and the results analyzed. At a theoretical level of understanding through this study we focus that N ad atom doping onto SWCNTs facilitate in enhancing the reactivity of pristine nanotubes toward drug binding thereby modulating its electronic properties and influencing the adsorption.
机译：使用密度泛函理论（DFT）研究了异烟肼（INH）和吡嗪酰胺（PZA）抗结核药物吸附在完美的和N掺杂的（6,6）和（10,0）单壁碳纳米管（SWCNT）上的非共价功能化作用。对于周期性模型和簇模型，已经比较了两个纳米管模型系统的结合能（B.Es），电子性质和相互作用的性质。能量值随距离在DFT / LDA和DFT / GGA计算级别上的变化可以帮助关联由Lennard-Jones类型的相互作用控制的弱非共价官能化。对于周期性和簇模型，这两个分子在纳米管侧壁上表现出相似的吸附模式。但是，公元前周期性模型对应物的值相对较高。负面的公元前值表明对吸附的热力学有利性，并且N掺杂原子的存在有助于更好地与管侧壁结合。比较了将INH和PZA功能化到与簇模型相对应的SWCNT上之前和之后的边界轨道分析和全局反应性描述符，并对结果进行了分析。通过这项研究的理论理解，我们重点研究了掺杂在SWCNTs上的N ad原子有助于增强原始纳米管对药物结合的反应性，从而调节其电子性能并影响吸附。

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