共查询到20条相似文献,搜索用时 15 毫秒
1.
Nabanita Saikia Sanchaita Rajkhowa Ramesh C. Deka 《Journal of computer-aided molecular design》2013,27(3):257-276
The potential biomedical application of carbon nanotubes (CNTs) pertinent to drug delivery is highly manifested considering the remarkable electronic and structural properties exhibited by CNT. To simulate the interaction of nanomaterials with biomolecular systems, we have performed density functional calculations on the interaction of pyrazinamide (PZA) drug with functionalized single-wall CNT (fSWCNT) as a function of nanotube chirality and length using two different approaches of covalent functionalization, followed by docking simulation of fSWCNT with pncA protein. The functionalization of pristine SWCNT facilitates in enhancing the reactivity of the nanotubes and formation of such type of nanotube-drug conjugate is thermodynamically feasible. Docking studies predict the plausible binding mechanism and suggests that PZA loaded fSWCNT facilitates in the target specific binding of PZA within the protein following a lock and key mechanism. Interestingly, no major structural deformation in the protein was observed after binding with CNT and the interaction between ligand and receptor is mainly hydrophobic in nature. We anticipate that these findings may provide new routes towards the drug delivery mechanism by CNTs with long term practical implications in tuberculosis chemotherapy. 相似文献
2.
作为纳米材料的代表之一,碳纳米管因其独特的一维结构具备了优异的力学、电学、热学、光学和反应性能,使其在能源存储与转化、复合材料、多相催化、环境保护及生物医药等领域具有大量的应用潜力.本文总结了多种类型碳纳米管宏量制备的化学及工程原理,并对多壁碳纳米管、单壁碳纳米管、双壁碳纳米管、定向碳纳米管、超顺排碳纳米管、水平超长碳纳米管、掺杂碳纳米管、螺旋碳纳米管、碳纳米管结及碳纳米管/石墨烯杂化物的宏量制备方法进行了评述.同时,对碳纳米管产业化中新的工程问题,如工业标准、环境评估以及产业化进展进行了分析.目前,碳纳米管已经具有成千吨的产能,并广泛应用于锂离子电池电极、导电复合材料、汽车配件和体育用品等领域.尽管如此,高性能的碳纳米管的宏量制备及其配套产业化技术仍有待深入开发,产品需要进一步丰富、市场需要进一步拓展,以望形成大规模纳米产业,促进社会的可持续发展. 相似文献
3.
Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires
Mohsen Abbaspour Majid Namayandeh Jorabchi Hamed Akbarzadeh Sirous Salemi Reyhaneh Ebrahimi 《Journal of computational chemistry》2019,40(25):2179-2190
In this study, we have investigated delivery of cisplatin as the anticancer drug molecules in different carbon nanotubes (CNTs) in the gas phase using molecular dynamics simulation. We examined the shape and composition of the releasing agent by using the different nanowires and nanoclusters. We also investigated the doping effect on the drug delivery process using N-, Si, B-, and Fe-doped CNTs. Different thermodynamics, structural, and dynamical properties have been studied by using the pure and different doped CNTs in this study. Our results show that the doping of the CNT has significant effect on the rate of the drug releasing process regardless of the composition of the releasing agent. © 2019 Wiley Periodicals, Inc. 相似文献
4.
Giuliana Gorrasi Maria Sarno Antonio Di Bartolomeo Diana Sannino Paolo Ciambelli Vittoria Vittoria 《Journal of Polymer Science.Polymer Physics》2007,45(5):597-606
High energy ball milling (HEBM) was utilized, as an innovative process, to incorporate carbon nanotubes (CNTs) into a polyethylene (PE) matrix avoiding: high temperatures, solvents, ultrasonication, chemical modification of carbon nanotubes. Composites with 1, 2, 3, 5, and 10 wt % of carbon nanotubes were prepared. Films were obtained melting the powders in a hot press. Morphology and physical properties (thermal, mechanical, electrical properties) were evaluated. The used processing conditions allowed to obtain a satisfactory level of dispersion of CNTs into the PE matrix with a consequent improvement of the physical properties of the samples. The thermal degradation was significantly delayed already with 1–2% wt of CNTs. The mechanical properties resulted greatly improved for low filler content (up to 3% wt). The electrical measurements showed a percolation threshold in the range 1–3 wt % of CNTs. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 597–606, 2007 相似文献
5.
Density Functional Theory-Based Studies Predict Carbon Nanotubes as Effective Mycolactone Inhibitors
Nafiu Suleiman Abu Yaya Michael D. Wilson Solomon Aryee Samuel K. Kwofie 《Molecules (Basel, Switzerland)》2022,27(14)
Fullerenes, boron nitride nanotubes (BNNTs), and carbon nanotubes (CNTs) have all been extensively explored for biomedical purposes. This work describes the use of BNNTs and CNTs as mycolactone inhibitors. Density functional theory (DFT) has been used to investigate the chemical properties and interaction mechanisms of mycolactone with armchair BNNTs (5,5) and armchair CNTs (5,5). By examining the optimized structure and interaction energy, the intermolecular interactions between mycolactone and nanotubes were investigated. The findings indicate that mycolactone can be physically adsorbed on armchair CNTs in a stable condition, implying that armchair CNTs can be potential inhibitors of mycolactone. According to DOS plots and HOMO–LUMO orbital studies, the electronic characteristics of pure CNTs are not modified following mycolactone adsorption on the nanotubes. Because of mycolactone’s large π-π interactions with CNTs, the estimated interaction energies indicate that mycolactone adsorption on CNTs is preferable to that on BNNTs. CNTs can be explored as potentially excellent inhibitors of mycolactone toxins in biological systems. 相似文献
6.
Masood Hamadanian Bahram Khoshnevisan Forough Kalantari Fotooh 《Structural chemistry》2011,22(6):1205-1211
N-doped SWCNT with different concentration of doped nitrogen atoms were investigated through density functional theory (DFT)
calculations for detecting CO molecule. The CO molecule was adsorbed to different sites of the modified nanotubes and their
geometric structures and electronic properties were investigated after full optimization. A significant change can be observed
in adsorption energies and electronic properties of N-doped SWCNT after CO adsorption. By increasing the number of nitrogen
atoms in each unit cell, these properties change more obviously. So these modified nanotubes can be used as CO sensors. 相似文献
7.
Controlled Chemical Derivatisation of Carbon Nanotubes with Imaging,Targeting, and Therapeutic Capabilities
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Dr. Cécilia Ménard‐Moyon Dr. Hanene Ali‐Boucetta Dr. Chiara Fabbro Dr. Olivier Chaloin Prof. Kostas Kostarelos Dr. Alberto Bianco 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(42):14886-14892
In drug delivery, carbon nanotubes (CNTs) hold a great potential as carriers because of their ability to easily cross biological barriers and be internalised into cells. Their high aspect ratio allows multi‐functionalisation and their development as a multimodal platform for targeted therapy. In this article, we report the controlled covalent derivatisation of triple‐functionalised CNTs with the anticancer drug gemcitabine, folic acid as a targeting ligand and fluorescein as a probe. The anticancer activity of gemcitabine was maintained after covalent grafting onto the CNTs. The functionalised nanotubes were internalised into both folate‐positive and negative cells, suggesting the passive diffusion of CNTs. Overall, our approach is versatile and offers a precise chemical control of the sidewall functionalisation of CNTs and the possibility to manoeuvre the types of functionalities required on the nanotubes for a multimodal therapeutic strategy. 相似文献
8.
Mpourmpakis G Froudakis GE Lithoxoos GP Samios J 《The Journal of chemical physics》2007,126(14):144704
Combined ab initio and grand canonical Monte Carlo simulations have been performed to investigate the dependence of hydrogen storage in single-walled carbon nanotubes (SWCNTs) on both tube curvature and chirality. The ab initio calculations at the density functional level of theory can provide useful information about the nature of hydrogen adsorption in SWCNT selected sites and the binding under different curvatures and chiralities of the tube walls. Further to this, the grand canonical Monte Carlo atomistic simulation technique can model large-scale nanotube systems with different curvature and chiralities and reproduce their storage capacity by calculating the weight percentage of the adsorbed material (gravimetric density) under thermodynamic conditions of interest. The author's results have shown that with both computational techniques, the nanotube's curvature plays an important role in the storage process while the chirality of the tube plays none. 相似文献
9.
Since their discovery, carbon nanotubes (CNTs) have become one of the most promising nanomaterials in many industrial and biomedical applications. Due to their unique physicochemical properties, CNTs have been proposed and actively exploited as multipurpose innovative carriers for cancer therapy. The aim of this article is to provide an overview of the status of applications, advantages, and up-to-date research and development of carbon nanotubes in cancer therapy with an emphasis on drug delivery, photothermal therapy, gene therapy, RNAi, and immune therapy. In addition, the issues of risk and safety of CNTs in cancer nanotechnology are discussed briefly. 相似文献
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Zabiollah Mahdavifar Rezvan Moridzadeh 《Journal of inclusion phenomena and macrocyclic chemistry》2014,79(3-4):443-457
In this research, the adsorption and encapsulation of cisplatin, nedplatin, oxaliplatin and carbaplatin as Pt-anticancer drugs into the (7,7) boron nitride nanotube (BNNT) and carbon nanotube (CNT) are investigated using density functional theory. The different orientation modes of drug molecules onto the outer and inner surfaces of BNNT and CNT are studied. Analysis of the adsorption energy reveals that the complex formation process is favorable. The calculated adsorption energies indicate that the encapsulation of drugs inside the nanotubes is more favorable than the adsorption of drugs outside of the nanotubes. On the other hand, the results show that the BNNT/oxaliplatin(in) system is more stable than the others. The stabilization of nanotube/drug complexes results in electronic and structural properties change in the nanotubes. The natural bond orbital calculations show that the van der Waals forces, hydrogen bonding and electrostatic interactions are the major factors contributed to the overall stabilities of the complexes. The predicted electronic and structural properties of BNNT compared to the CNT towards Pt-anticancer drugs, suggest that BNNT can act as drug delivery vehicles. 相似文献
12.
《Solid State Sciences》2012,14(7):874-879
We performed density functional theory (DFT) calculations to investigate the properties of hydrogen-terminated and oxygen terminated models of representative structures of carbon and silicon nanotubes. Different models based on terminating atoms were constructed for each nanotube; model 1: two-end H-terminated, model 2: one-end O-terminated and the other end H-terminated, and model 3: two-end O-terminated. The results of obtained parameters including energy gaps, binding energies, dipole moments, bond lengths, and chemical shifts for the optimized models of the investigated nanotubes indicated that the atomic level properties of nanotubes changed more in the O-terminated models than the H-terminated model. Moreover, the O-terminations could change the magnitude of energy gaps and dipole moments. And finally, for investigating the properties of nanotubes, H-terminations models of nanotubes could be more preferred than other types of terminations. 相似文献
13.
Siwinee Tetasang Somchai Keawwangchai Banchob Wanno Vithaya Ruangpornvisuti 《Structural chemistry》2012,23(1):7-15
The structures of mono- and di-podal pyrrolic amides functionalized (5,5) single-walled carbon nanotubes (SWCNTs) and their
complexes with fluoride, chloride, and bromide ions were obtained using the two-layered ONIOM(MO:MO) and density functional
theory (DFT) methods. The binding energies between halide ions and all the receptors and their charge transfers were obtained
using DFT method. The computational results indicate that the pyrrolic amide functionalized on the SWCNT affects to the density
of state and energy gap of SWCNT. All the free receptors, mono-, di-podal pyrrolic amides and the functionalized SWCNT forming
the strongest complexes were found. 相似文献
14.
ZHENG Hong WANG Shaoqing & CHENG Huiming Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences Shenyang China 《中国科学B辑(英文版)》2004,47(3):222-227
Hydrogen is a kind of clean, sustainable and renewable energy carrier. Of the problems to be solved for the utilization of hydrogen energy, how to store and transport hydrogen has been given high priority on the research agenda. Recently, carbon nanotubes (CNTs) were reported to be very promising candidates for hydrogen uptake[1], which may have possibility to satisfy the benchmark set by the US Department of Energy (DOE) Hydrogen Plan for fuel cell powered vehicles: a gravimetric density … 相似文献
15.
Van Lier G Ewels CP Zuliani F De Vita A Charlier JC 《The journal of physical chemistry. B》2005,109(13):6153-6158
We present a theoretical investigation on the chemical addition patterns governing the fluorination of single wall carbon nanotubes. Monte Carlo calculations based on a Hückel model suggest that fluorination is stabilized in a bandlike pattern due to electronic confinement effects on the tube bond network topology. Ab initio analysis of the fluorination of small nanotubes show that fluorine addition along the nanotube axis direction is favored by a mechanism of carbon framework distortion. The experimentally observed formation of fluorine bands may be thus explained in terms of multiple axial C(2)F rows expanding by contiguous axial addition. 相似文献
16.
Xiaoke Zhang Lingjie Meng Dr. Xuefeng Wang Dr. Qinghua Lu Prof. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(2):556-561
Fluorescent single‐wall carbon nanotubes (SWCNTs) were prepared by mixing cut SWCNTs with acridine orange (AO). The optical absorbance and fluorescence characteristics of AO–SWCNT conjugates display interesting pH‐dependent properties. Fluorescence microscopy in combination with transmission electron microscopy proves that AO–SWCNTs can enter HeLa cells and are located inside lysosomes. The endocytosis‐inhibiting tests show that the clathrin‐mediated endocytosis is a key step in the internalization process. The internalized AO–SWCNTs remain inside lysosomes for more than a week and have little effect on cell proliferation. These findings may be useful in understanding the SWCNT‐based intracellular drug delivery mechanism and help to develop new intracellular drug transporters. 相似文献
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The transition metal (TM) oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants, contain this bond in some form. Many of these materials' properties depend strongly on fine details of the TM-O bond, which makes accurate calculations of their properties very challenging. Here the authors report on highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node diffusion Monte Carlo and reptation Monte Carlo. 相似文献
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The evaluation of the diameter‐dependent onset potential for the oxygenation of a SWCNT (single‐walled carbon nanotube) is an important issue because its chemical and physical properties, such as chemical reactivity, electronic conductance, and optical characteristics, would be changed. We investigated the diameter‐dependent onset potential for the oxygenation of SWCNTs in neutral aqueous solution by using in situ Raman spectroelectrochemical measurements, which was explained quantitatively in terms of the strain energy per carbon atom. These results will be useful for the fabrication of materials in which CNTs are used as a platform for applications such as fuel cells, capacitors, and Li‐ion batteries. 相似文献