This study utilized density functional theory (DFT) calculations to explore the potential of pristine graphyne as a drug delivery vehicle for the antiviral drug favipiravir. Favipiravir molecule absorbed on the pristine graphyne surface with the lowest binding energy (−1.485 eV) and can be inferred that chemisorption of favipiravir molecule occurred on pure graphyne surface. Interestingly, a significant reduction in band gap is noted after favipiravir adsorption that enhances the electrical conductivity. From the Bader charge transfer analysis, a transfer of 0.013 charge has been observed from the graphyne surface to the drug molecule. A significant increase in the binding energy (−0.066 eV) in comparison to the non-acidic condition shows that the interaction between the favipiravir molecule and the pristine graphyne weakens in an acidic environment. Consequently, the graphyne can effectively release the drug molecule to the intended location. Outcome of this study confirmed the ability of pristine graphyne as a favipiravir drug delivery vehicle for the treatment of antiviral diseases. Moreover, the desorption of the drug molecule in the target site occurs very rapidly and demonstrates the potential of the pristine graphyne as a drug delivery vehicle for transporting the favipiravir drug molecule.

中文翻译：

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法维匹拉韦药物分子吸附石墨烯作为抗病毒治疗的有前途的药物输送载体


这项研究利用密度泛函理论（DFT）计算来探索原始石墨炔作为抗病毒药物法匹拉韦的药物输送载体的潜力。法匹拉韦分子以最低的结合能（-1.485 eV）吸附在原始石墨烯表面上，可以推断法匹拉韦分子的化学吸附发生在纯石墨炔表面上。有趣的是，法匹拉韦吸附后带隙显着减小，从而增强了电导率。根据 Bader 电荷转移分析，观察到从石墨炔表面到药物分子的 0.013 个电荷转移。与非酸性条件相比，结合能（-0.066 eV）显着增加，表明法匹拉韦分子与原始石墨烯之间的相互作用在酸性环境中减弱。因此，石墨炔可以有效地将药物分子释放到预定位置。这项研究的结果证实了原始石墨烯作为法匹拉韦药物递送载体治疗抗病毒疾病的能力。此外，药物分子在靶位点的解吸发生得非常快，这证明了原始石墨炔作为运输法匹拉韦药物分子的药物递送载体的潜力。