Nanoscale Advances最新文献

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Bi-enzyme assay coupled with silver nanoplate transformation for insecticide detection. 双酶检测法与纳米银转化相结合,用于检测杀虫剂。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-14 DOI: 10.1039/d4na00585f
Thitikan Khampieng, Kaneenard Kewcharoen, Tewarak Parnklang, Sumana Kladsomboon, Orawon Chailapakul, Amara Apilux
{"title":"Bi-enzyme assay coupled with silver nanoplate transformation for insecticide detection.","authors":"Thitikan Khampieng, Kaneenard Kewcharoen, Tewarak Parnklang, Sumana Kladsomboon, Orawon Chailapakul, Amara Apilux","doi":"10.1039/d4na00585f","DOIUrl":"https://doi.org/10.1039/d4na00585f","url":null,"abstract":"<p><p>A novel colorimetric method utilizing a bi-enzyme assay using silver nanoplates (AgNPls) as a direct signal source was developed to enable rapid insecticide detection. This innovative system leverages the <i>in situ</i> generated H<sub>2</sub>O<sub>2</sub> from the consecutive enzyme-catalyzed reactions of acetylcholine hydrolysis and choline oxidation to introduce oxidative etching of AgNPls, transforming them into aggregated silver nanospheres (AgNSs). The morphological transformation of silver nanoparticles could be observed with the naked eye due to the solution's color shifts from pink-violet to blue-violet. The presence of insecticide, <i>i.e.</i>, dichlorvos (DDVP), could inhibit acetylcholinesterase activity, thereby limiting H<sub>2</sub>O<sub>2</sub> production and affecting the transformation of AgNPls into aggregated AgNSs. Furthermore, the extent of AgNPl-to-aggregated AgNS transformation and the subsequent solution's color change was inversely proportional to the amount of DDVP. Under optimal conditions, the developed bi-enzyme assay enables the quantification of DDVP within 5 minutes, achieving detection limits of 0.5 ppm and 0.1 ppm by naked-eye detection and UV-visible spectrophotometry, respectively. Furthermore, the practical application of this assay was validated for detecting insecticides in real vegetable samples, demonstrating both accuracy and reliability.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11474407/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
From silicon to silica: a green chemistry approach for hollow sphere nanoparticle formation. 从硅到二氧化硅:形成空心球纳米粒子的绿色化学方法。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-11 DOI: 10.1039/d4na00586d
Hennie Marie Johnsen, Anuj Pokle, Werner Filtvedt, Marianne Hiorth, Jo Klaveness, Anja Olafsen Sjåstad
{"title":"From silicon to silica: a green chemistry approach for hollow sphere nanoparticle formation.","authors":"Hennie Marie Johnsen, Anuj Pokle, Werner Filtvedt, Marianne Hiorth, Jo Klaveness, Anja Olafsen Sjåstad","doi":"10.1039/d4na00586d","DOIUrl":"https://doi.org/10.1039/d4na00586d","url":null,"abstract":"<p><p>Herein we report on an environmentally friendly and scalable production route for hollow silica spheres (HSSs). The process is based on close to 100% conversion of non-crystalline solid Si nanoparticles (<i>D̄</i> = 40 ± 9 nm) in mild alkaline solutions (pH ≤ 9.0) at ambient temperature. The Si nanoparticles are prepared using the centrifugal chemical vapor deposition (cCVD) method. Combining transmission electron microscopy (TEM) imaging and nanoparticle size analysis with hydrogen evolution data, elemental mapping, and nitrogen adsorption for surface area measurement, we show for the first time experimental data that document a Kirkendall type Si-to-HSS formation process. Our understanding is that the Si nanoparticles exposed to air form a SiO<sub>2</sub> film, which is stable in the mild alkaline environment. Silicon from the Si nanoparticles is transported through the thin SiO<sub>2</sub> film and is reacting with H<sub>2</sub>O/OH<sup>-</sup> species on the particle surface or in the already thickened SiO<sub>2</sub> shell to form silicic acid that in turn rapidly gets converted to a sol-gel to continue the growing of the silica shell. We foresee that this green chemistry approach can be utilized for HSS preparation for use in batteries, insulation materials and drug delivery.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11467762/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of albumin concentration on surface characteristics and cellular responses in the pre-incubation of multi-walled carbon nanotubes† 白蛋白浓度对多壁碳纳米管预培养过程中表面特性和细胞反应的影响
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-10 DOI: 10.1039/D4NA00743C
Sun Young Lee, Jae Won Choi, Tae Geol Lee, Min Beom Heo and Jin Gyeong Son
{"title":"Influence of albumin concentration on surface characteristics and cellular responses in the pre-incubation of multi-walled carbon nanotubes†","authors":"Sun Young Lee, Jae Won Choi, Tae Geol Lee, Min Beom Heo and Jin Gyeong Son","doi":"10.1039/D4NA00743C","DOIUrl":"10.1039/D4NA00743C","url":null,"abstract":"<p >Reliable characterization of protein coronas (PCs) that form when nanomaterials are introduced into biological fluids is a critical step in the development of safe and efficient nanomedicine. We observed that bovine serum albumin (BSA)-coated multi-walled carbon nanotubes (MWCNTs) do not induce cytotoxicity, but have different cellular uptake rates depending on the BSA pretreatment concentration. To determine how these slight differences affect A549 cell responses and intracellular changes, we conducted spectroscopic (circular dichroism and Fourier-transform infrared) and spectrometric (nanoflow liquid chromatography–electrospray ionization–tandem mass spectrometry) analyses. The various characterization techniques conducted in this study reveal the following. (i) The composition ratio of PCs on MWCNTs differs depending on the BSA concentration. (ii) Analysis of the secondary structure of the proteins revealed that the α-helix structure increased with increasing BSA concentration. (iii) Proteomic analysis showed that different biological pathways were activated at levels higher and lower than 5 mg mL<small><sup>−1</sup></small>. Such combined spectroscopic and spectrometric approaches provide an integrated understanding of PC composition as well as how nano/bio-interface states are linked to cellular-level responses. Our results can support reliable and practical applications of nanomedicine development.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11465410/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Experimental VLP vaccine displaying a furin antigen elicits production of autoantibodies and is well tolerated in mice. 显示呋喃抗原的实验性 VLP 疫苗可诱导小鼠产生自身抗体,且耐受性良好。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-09 DOI: 10.1039/d4na00483c
Vili Lampinen, Markus J T Ojanen, Fernanda Muñoz Caro, Stina Gröhn, Minna M Hankaniemi, Marko Pesu, Vesa P Hytönen
{"title":"Experimental VLP vaccine displaying a furin antigen elicits production of autoantibodies and is well tolerated in mice.","authors":"Vili Lampinen, Markus J T Ojanen, Fernanda Muñoz Caro, Stina Gröhn, Minna M Hankaniemi, Marko Pesu, Vesa P Hytönen","doi":"10.1039/d4na00483c","DOIUrl":"10.1039/d4na00483c","url":null,"abstract":"<p><p>Proprotein convertase (PCSK) enzymes serve a wide range of regulatory roles in mammals, for example in metabolism and immunity, and altered activity of PCSKs is associated with disorders, such as cardiovascular disease and cancer. Inhibition of PCSK9 activity with therapeutic antibodies or small interfering RNAs is used in the clinic to lower blood cholesterol, and RNA interference -based silencing of <i>FURIN</i> (<i>PCSK3</i>) is being evaluated in clinical trials as a cancer treatment. Inhibiting these proteins through vaccine-induced autoantibodies could be a patient-friendly way to reduce the frequency of intervention and the overall price of treatment. Here, we show that a self-directed immune response against PCSK9 and furin can be generated in mice by presenting fragments of the proteins on norovirus-like particles (noro-VLPs). We genetically fused three PCSK peptides and the P domain of furin to the SpyCatcher linker protein and covalently conjugated them on noro-VLPs <i>via</i> SpyCatcher/SpyTag linkage. Both PCSK9 peptides and the furin P domain generated antigen specific IgGs even without conventional adjuvants. Importantly, vaccinating against furin did not cause adverse events or immune-mediated inflammatory disease. This study adds further support for the feasibility of VLP-based anti-PCSK9 vaccines and shows that the same principles can be applied to make novel vaccine candidates against other endogenous proteins such as furin. We also demonstrate that the noro-VLP can be used as a vaccine platform for presenting self-antigens.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11485048/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Efficient spin filtering through Fe4GeTe2-based van der Waals heterostructures. 通过基于 Fe4GeTe2 的范德华异质结构实现高效自旋过滤。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-09 DOI: 10.1039/d4na00639a
Masoumeh Davoudiniya, Biplab Sanyal
{"title":"Efficient spin filtering through Fe<sub>4</sub>GeTe<sub>2</sub>-based van der Waals heterostructures.","authors":"Masoumeh Davoudiniya, Biplab Sanyal","doi":"10.1039/d4na00639a","DOIUrl":"10.1039/d4na00639a","url":null,"abstract":"<p><p>Utilizing <i>ab initio</i> simulations, we study the spin-dependent electronic transport characteristics within Fe<sub>4</sub>GeTe<sub>2</sub>-based van der Waals heterostructures. The electronic density of states for both free-standing and device-configured Fe<sub>4</sub>GeTe<sub>2</sub> (F4GT) confirms its ferromagnetic metallic nature and reveals a weak interface interaction between F4GT and PtTe<sub>2</sub> electrodes, enabling efficient spin filtering. The ballistic transport through a double-layer F4GT with a ferromagnetic configuration sandwiched between two PtTe<sub>2</sub> electrodes is predicted to exhibit an impressive spin polarization of 97% with spin-up electrons exhibiting higher transmission probability than spin-down electrons. Moreover, we investigate the spin transport properties of Fe<sub>4</sub>GeTe<sub>2</sub>/GaTe/Fe<sub>4</sub>GeTe<sub>2</sub> van der Waals heterostructures sandwiched between PtTe<sub>2</sub> electrodes to explore their potential as magnetic tunnel junctions in spintronic devices. The inclusion of monolayer GaTe as a 2D semiconducting spacer between F4GT layers results in a tunnel magnetoresistance of 487% at a low bias and decreases with increasing bias voltage. Overall, our findings underscore the potential of F4GT/GaTe/F4GT heterostructures in advancing spintronic devices based on van der Waals materials.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11485126/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Diffusion of individual nanoparticles in cylindrical diatom frustule 单个纳米粒子在圆柱形硅藻壳体中的扩散。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-08 DOI: 10.1039/D4NA00576G
Naoki Tomioka, Yusaku Abe and Yu Matsuda
{"title":"Diffusion of individual nanoparticles in cylindrical diatom frustule","authors":"Naoki Tomioka, Yusaku Abe and Yu Matsuda","doi":"10.1039/D4NA00576G","DOIUrl":"10.1039/D4NA00576G","url":null,"abstract":"<p >Diatoms are characterised by silica cell walls (frustules), which have highly ordered micro-/nano-structures. As the synthesis of such structures remains challenging, diatom frustules offer a promising alternative to conventional porous particles in micro-/nano-engineering. In particular, for applications in drug delivery systems, biosensors, and filters, an understanding of particle motion inside frustules is of great importance. In this study, we investigated nanoparticle (NP) motions inside diatom frustules using the single particle tracking (SPT) method. For these measurements, the diameter of the NP was about one-tenth smaller than that of the frustule. Inside the frustule, the diffusion motions of the NPs were suppressed, but this suppression was weakened near the exit of the frustule. Moreover, diffusion anisotropy between the axial and radial directions of the frustule was observed. This anisotropy is difficult to detect with ensemble methods; thus, the SPT method is a powerful approach for investigating NP motions in frustules.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11462474/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142400767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Green and efficient synthesis of 5-amino-1H-pyrazole-5-carbonitriles utilizing novel modified LDH. 利用新型改性 LDH 绿色高效合成 5-氨基-1H-吡唑-5-甲腈。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-08 DOI: 10.1039/d4na00577e
Sarieh Momeni, Ramin Ghorbani-Vaghei
{"title":"Green and efficient synthesis of 5-amino-1<i>H</i>-pyrazole-5-carbonitriles utilizing novel modified LDH.","authors":"Sarieh Momeni, Ramin Ghorbani-Vaghei","doi":"10.1039/d4na00577e","DOIUrl":"10.1039/d4na00577e","url":null,"abstract":"<p><p>This research introduced a novel nano catalyst, LDH@PTRMS@DCMBA@CuI, developed from nano copper immobilized on a layered double hydroxide modified with a new type of sulfonamide: <i>N</i> <sub>1</sub>,<i>N</i> <sub>3</sub>-dicarbamimidoylbenzene-1,3-disulfonamide (DCMBA). This catalyst demonstrated significant activity and selectivity in synthesizing 5-amino-1<i>H</i>-pyrazole-5-carbonitrile derivatives. The derivatives were produced <i>via</i> a three-component one-pot reaction combining benzaldehydes, malononitrile, and phenyl hydrazine in H<sub>2</sub>O/EtOH solvent at 55 °C. This innovative synthesis strategy offered several advantages, including eco-friendliness, simplicity, stability, mild reaction conditions, easy purification of products, short reaction times (15-27 min), and excellent yields (85-93%). Additionally, the green methodology was validated by the catalyst's reusability over four consecutive cycles without significant loss of catalytic activity.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11488685/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Titanium dioxide functionalized silicon carbide phases as heterogeneous epoxidation catalysts. 作为异相环氧化催化剂的二氧化钛功能化碳化硅相。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-07 DOI: 10.1039/d4na00575a
Léa Gonçalves, Olinda Gimello, Karim Bouchmella, Peter Hesemann, Johan G Alauzun
{"title":"Titanium dioxide functionalized silicon carbide phases as heterogeneous epoxidation catalysts.","authors":"Léa Gonçalves, Olinda Gimello, Karim Bouchmella, Peter Hesemann, Johan G Alauzun","doi":"10.1039/d4na00575a","DOIUrl":"10.1039/d4na00575a","url":null,"abstract":"<p><p>We report silicon carbide (SiC) based epoxidation catalysts constituted of a silicon carbide core and a silica/titania (SiO<sub>2</sub>/TiO<sub>2</sub>) shell. The catalysts were obtained <i>via</i> surface modification of SiC microparticles and were used as heterogeneous catalysts for the epoxidation of cyclohexene using <i>tert</i>-butyl hydroperoxide or cumyl hydroperoxide as the oxidant. Conversions up to 83% and selectivities of more than 90% were obtained.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11520354/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142550078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Optical, magnetic, and transport properties of two-dimensional III-nitride semiconductors (AlN, GaN, and InN) due to acoustic phonon scattering. 声子散射导致的二维 III 族氮化物半导体(AlN、GaN 和 InN)的光学、磁学和传输特性。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-04 DOI: 10.1039/d4na00598h
Ho Kim Dan, Pham Tuan Vinh, Nguyen Dinh Hien
{"title":"Optical, magnetic, and transport properties of two-dimensional III-nitride semiconductors (AlN, GaN, and InN) due to acoustic phonon scattering.","authors":"Ho Kim Dan, Pham Tuan Vinh, Nguyen Dinh Hien","doi":"10.1039/d4na00598h","DOIUrl":"10.1039/d4na00598h","url":null,"abstract":"<p><p>In this paper, the magneto-optical transport (MOT) properties of III-nitride Pöschl-Teller quantum well (QW) semiconductors, including AlN, GaN, and InN, resulting from the acoustic phonon interaction are thoroughly investigated and compared by applying the technique of operator projection. In particular, a comparison is made between the Pöschl-Teller QW results and the square QW ones. The findings demonstrate that the MOT properties of III-nitride QW semiconductors resulting from acoustic phonon scattering are strongly influenced by the quantum system (QS) temperature, applied magnetic field, and QW width. When the applied magnetic field and QS temperature increase, the absorbing FWHM in AlN, GaN, and InN increases; on the other hand, it diminishes when the QW's width increases. The absorbing FWHM in GaN is smaller and varies slower compared with AlN; inversely, it is larger and varies faster compared with InN. In other words, the absorbing FWHM in AlN is the largest and the smallest in InN. Compared to the square QW in AlN, GaN, and InN, the absorbing FWHMs in the Pöschl-Teller QW vary more quickly and have greater values. The absorbing FWHMs resulting from the acoustic phonon interaction in III-nitrides are strongly dependent on the nanostructure's geometric shape and parameters. Our findings provide useful information for the development of electronic devices.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11485122/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Understanding the adsorption performance of hetero-nanocages (C12-B6N6, C12-Al6N6, and B6N6-Al6N6) towards hydroxyurea anticancer drug: a comprehensive study using DFT. 了解杂化纳米包合物(C12-B6N6、C12-Al6N6 和 B6N6-Al6N6)对羟基脲抗癌药物的吸附性能:利用 DFT 的综合研究。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2024-10-03 DOI: 10.1039/d4na00472h
Mithila Roy Swarna, Mehedi Hasan Opi, Tanvir Ahmed, Afiya Akter Piya, Umme Habiba, Siraj Ud Daula Shamim
{"title":"Understanding the adsorption performance of hetero-nanocages (C<sub>12</sub>-B<sub>6</sub>N<sub>6</sub>, C<sub>12</sub>-Al<sub>6</sub>N<sub>6</sub>, and B<sub>6</sub>N<sub>6</sub>-Al<sub>6</sub>N<sub>6</sub>) towards hydroxyurea anticancer drug: a comprehensive study using DFT.","authors":"Mithila Roy Swarna, Mehedi Hasan Opi, Tanvir Ahmed, Afiya Akter Piya, Umme Habiba, Siraj Ud Daula Shamim","doi":"10.1039/d4na00472h","DOIUrl":"10.1039/d4na00472h","url":null,"abstract":"<p><p>Cancer is a paramount health challenge to global health, which forms tumors that can invade nearby tissues and spread to neighboring cells. Recently, nanotechnology has been used to control the growth of cancer, in which anticancer drugs are delivered to cancerous cells <i>via</i> nanoparticles without damaging healthy tissues. In this study, DFT investigations were carried out to examine the adsorption behavior of C<sub>24</sub>, B<sub>12</sub>N<sub>12</sub>, and Al<sub>12</sub>N<sub>12</sub> nanocages as well as their heterostructures C<sub>12</sub>-B<sub>6</sub>N<sub>6</sub>, C<sub>12</sub>-Al<sub>6</sub>N<sub>6</sub>, and B<sub>6</sub>N<sub>6</sub>-Al<sub>6</sub>N<sub>6</sub> towards the hydroxyurea (HU) anticancer drug. In this regard, adsorption energy, interaction distance between the drug and nanocages, charge transfer, energy gap, dipole moment, quantum molecular descriptors, work function, and COSMO surface analysis were analyzed to understand their adsorption performance. Findings demonstrate that the adsorption energies of two hetero-nanocages on their hexagonal (S<sub>H</sub>) and tetragonal (S<sub>T</sub>) sites are favorable for the drug delivery process. The computed adsorption energy of B<sub>6</sub>N<sub>6</sub>-Al<sub>6</sub>N<sub>6</sub> of the S<sub>T/AlN</sub> site is 183.59 kJ mol<sup>-1</sup>, which is higher than that of the C<sub>12</sub>-Al<sub>6</sub>N<sub>6</sub> nanocage, including minimum adsorption distances. Negative adsorption energy with low adsorption distances implies an attractive interaction between the drug and nanocages. During the interaction, a significant amount of charge is transferred between the drug and nanocages. Furthermore, for both complexes, larger dipole moments were observed in water media compared to gas media. From DOS spectra, prominent peaks were found in the Fermi level after adsorption of HU on the nanocages, implying the reduction of the energy gap. Noticeable overlaps between the PDOS spectra of the nanocages and HU's close contact atom demonstrate the formation of chemical bonds between two specific atoms. Therefore, it can be concluded that among the nanocages, C<sub>12</sub>-Al<sub>6</sub>N<sub>6</sub> and B<sub>6</sub>N<sub>6</sub>-Al<sub>6</sub>N<sub>6</sub> may be suitable carriers for HU drug.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":null,"pages":null},"PeriodicalIF":4.6,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11447748/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142381276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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