{"title":"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","authors":"Junjuan Zhang, Xiangtao Yu","doi":"10.1007/s12633-024-03175-6","DOIUrl":null,"url":null,"abstract":"<div><p>This work wants to examine the potential of Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, Fe-B<sub>39</sub>P<sub>39</sub>, Fe-doped NT (9, 0) for delivering the Chloroquine as COVID-19 drug by theoretical models. The ΔE<sub>adsorption</sub>, ΔH<sub>adsorption</sub> and ΔG<sub>adsorption</sub> values for adsorption of Chloroquine on surfaces of Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, Fe-B<sub>39</sub>P<sub>39</sub>, Fe-doped NT (9, 0) are calculated. The Fe adoption of structures can improve the thermodynamic stability of Si<sub>78</sub>, C<sub>78</sub>, B<sub>39</sub>P<sub>39</sub>, SiNT (9, 0), CNT (9, 0) and BPNT (9, 0). The ΔG<sub>adsorption</sub> of adsorption of Chloroquine on surfaces of Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, Fe-B<sub>39</sub>P<sub>39</sub>, 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-B<sub>39</sub>P<sub>39</sub> have higher τ and q than Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, 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.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"16 18","pages":"6515 - 6523"},"PeriodicalIF":2.8000,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"Junjuan Zhang, Xiangtao Yu\",\"doi\":\"10.1007/s12633-024-03175-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This work wants to examine the potential of Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, Fe-B<sub>39</sub>P<sub>39</sub>, Fe-doped NT (9, 0) for delivering the Chloroquine as COVID-19 drug by theoretical models. The ΔE<sub>adsorption</sub>, ΔH<sub>adsorption</sub> and ΔG<sub>adsorption</sub> values for adsorption of Chloroquine on surfaces of Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, Fe-B<sub>39</sub>P<sub>39</sub>, Fe-doped NT (9, 0) are calculated. The Fe adoption of structures can improve the thermodynamic stability of Si<sub>78</sub>, C<sub>78</sub>, B<sub>39</sub>P<sub>39</sub>, SiNT (9, 0), CNT (9, 0) and BPNT (9, 0). The ΔG<sub>adsorption</sub> of adsorption of Chloroquine on surfaces of Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, Fe-B<sub>39</sub>P<sub>39</sub>, 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-B<sub>39</sub>P<sub>39</sub> have higher τ and q than Fe-Si<sub>78</sub>, Fe-C<sub>78</sub>, 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.</p></div>\",\"PeriodicalId\":776,\"journal\":{\"name\":\"Silicon\",\"volume\":\"16 18\",\"pages\":\"6515 - 6523\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-10-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Silicon\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12633-024-03175-6\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Silicon","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12633-024-03175-6","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
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。
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
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 ΔEadsorption, ΔHadsorption and ΔGadsorption 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 ΔGadsorption 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.
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.
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