Examination of Potential of Fe-Si78, Fe-C78, Fe-B39P39, Fe-SiNT (9, 0), Fe-CNT (9, 0) and Fe-BPNT (9, 0) to Deliver the Chloroquine as Drug of Coronavirus Disease

IF 2.8 3区材料科学 Q3 CHEMISTRY, PHYSICAL Silicon Pub Date : 2024-10-14 DOI:10.1007/s12633-024-03175-6

Junjuan Zhang, Xiangtao Yu

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Abstract

This work wants to examine the potential of Fe-Si₇₈, Fe-C₇₈, Fe-B₃₉P₃₉, Fe-doped NT (9, 0) for delivering the Chloroquine as COVID-19 drug by theoretical models. The ΔE_adsorption, ΔH_adsorption and ΔG_adsorption values for adsorption of Chloroquine on surfaces of Fe-Si₇₈, Fe-C₇₈, Fe-B₃₉P₃₉, Fe-doped NT (9, 0) are calculated. The Fe adoption of structures can improve the thermodynamic stability of Si₇₈, C₇₈, B₃₉P₃₉, SiNT (9, 0), CNT (9, 0) and BPNT (9, 0). The ΔG_adsorption of adsorption of Chloroquine on surfaces of Fe-Si₇₈, Fe-C₇₈, Fe-B₃₉P₃₉, Fe-doped NT (9, 0) are -2.94, -3.05, -3.19, -3.65, -3.78 and -3.87 eV, respectively. The Fe-BPNT (9, 0) and Fe-B₃₉P₃₉ have higher τ and q than Fe-Si₇₈, Fe-C₇₈, Fe-doped NT (9, 0). Finally, the Fe-BPNT (9, 0) and Fe-CNT (9, 0) have acceptable potential for delivering the Chloroquine as anti-Coronavirus drug and Fe-BPNT (9, 0) and Fe-CNT (9, 0) can propose as suitable materials for drug delivery.

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研究 Fe-Si78、Fe-C78、Fe-B39P39、Fe-SiNT (9，0)、Fe-CNT (9, 0) 和 Fe-BPNT (9, 0) 释放氯喹作为冠状病毒药物的潜力

本研究旨在通过理论模型研究 Fe-Si78、Fe-C78、Fe-B39P39、掺杂 Fe 的 NT (9, 0) 在输送作为 COVID-19 药物的氯喹方面的潜力。计算了氯喹在 Fe-Si78、Fe-C78、Fe-B39P39 和掺 Fe 的 NT (9, 0) 表面的吸附ΔEadsorption、ΔHadsorption 和 ΔGadsorption 值。采用 Fe 结构可以提高 Si78、C78、B39P39、SiNT (9，0)、CNT (9, 0) 和 BPNT (9, 0) 的热力学稳定性。Fe-Si78、Fe-C78、Fe-B39P39、掺Fe的NT（9，0）表面吸附氯喹的ΔGadsorption分别为-2.94、-3.05、-3.19、-3.65、-3.78和-3.87 eV。Fe-BPNT (9, 0) 和 Fe-B39P39 比 Fe-Si78、Fe-C78、Fe-掺杂的 NT (9, 0) 具有更高的τ 和 q。最后，Fe-BPNT (9, 0) 和 Fe-CNT (9, 0) 在输送抗冠状病毒药物氯喹方面具有可接受的潜力，Fe-BPNT (9, 0) 和 Fe-CNT (9, 0) 可作为合适的药物输送材料。

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来源期刊

Silicon CHEMISTRY, PHYSICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

5.90

自引率

20.60%

发文量

685

审稿时长

>12 weeks

期刊介绍： The journal Silicon is intended to serve all those involved in studying the role of silicon as an enabling element in materials science. There are no restrictions on disciplinary boundaries provided the focus is on silicon-based materials or adds significantly to the understanding of such materials. Accordingly, such contributions are welcome in the areas of inorganic and organic chemistry, physics, biology, engineering, nanoscience, environmental science, electronics and optoelectronics, and modeling and theory. Relevant silicon-based materials include, but are not limited to, semiconductors, polymers, composites, ceramics, glasses, coatings, resins, composites, small molecules, and thin films.