Karanjin, phytochemical from Pongamia pinnata is reported to be effective against HIV that causes AIDS in humans, however, the delivery of this therapeutic molecule still needs improvement. Hence, this study provides a better understanding of the nonbonded interaction between an anti-HIV drug karanjin and carbon nanotube (CNT) (C56H16). The electronic structure and interaction properties of the molecule karanjin over the surface of CNT were theoretically studied in the gas phase by DFT/B3LYP/6-31G (d,p) level of theory for the first time. The UV–Vis spectra and transitions of the karanjin drug, CNT (C56H16) and complex CNT (C-56)/karanjin in gas phase have been calculated by time-dependent density functional theory (TDDFT) for the investigation of adsorption effect. To support our hypothesis, we have performed quantum chemical analysis for CNT (C56H16)/karanjin in water and DMSO solvent. In this process, this CNT (C-56)/karanjin complex enters into affected cell in liquid medium. After that, the drug delivery system CNT (C-56) unloads karanjin at the affected site. The binding character interactive species have been determined by NBO and AIM analysis. The frontier orbital HOMO–LUMO gap, chemical softness, chemical hardness have also been calculated to understand its complete chemical properties. The outcomes from our interaction of drug karanjin with CNT (C56H16) will be instrumental for better drug delivery potential in the upcoming future.

中文翻译：

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卡兰金药物在碳纳米管 (C56H16) 上作为药物递送系统因素的吸附效应的计算研究——一种量子化学方法

Karanjin，植物化学成分番红花据报道，它对导致人类艾滋病的 HIV 有效，但是，这种治疗分子的递送仍需要改进。因此，这项研究更好地理解了抗 HIV 药物 karanjin 和碳纳米管 (CNT) (C56H16) 之间的非键合相互作用。采用 DFT/B3LYP/6-31G 理论研究了 CNT 表面分子 karanjin 的电子结构和相互作用特性。d,p) 理论水平首次。通过时间相关密度泛函理论 (TDDFT) 计算了 Karanjin 药物、CNT (C56H16) 和复合 CNT (C-56)/karanjin 在气相中的 UV-Vis 光谱和跃迁，以研究吸附效应。为了支持我们的假设，我们对水和 DMSO 溶剂中的 CNT (C56H16)/karanjin 进行了量子化学分析。在这个过程中，这种 CNT (C-56)/karanjin 复合物在液体培养基中进入受影响的细胞。之后，药物输送系统 CNT (C-56) 在受影响的部位卸载 karanjin。通过NBO和AIM分析确定了结合特征相互作用物种。还计算了前沿轨道HOMO-LUMO间隙、化学柔软度、化学硬度，以了解其完整的化学性质。