Hydroxyapatite nano-pillars on TI-6Al-4V: Enhancements in cell spreading and proliferation during cell/surface integration.

Despite the attractive combinations of cell/surface interactions, biocompatibility, and good mechanical properties of Ti-6Al-4V, there is still a need to enhance the early stages of cell/surface integration that are associated with the implantation of biomedical devices into the human body. This paper presents a novel, easy and reproducible method of nanoscale and nanostructured hydroxyapatite (HA) coatings on Ti-6Al-4V. The resulting nanoscale coatings/nanostructures are characterized using a combination of Raman spectroscopy, scanning electron microscopy equipped with energy dispersive x-ray spectroscopy. The nanostructured/nanoscale coatings are shown to enhance the early stages of cell spreading and integration of bone cells (hFOB cells) on Ti-6Al-4V surfaces. The improvements include the acceleration of extra-cellular matrix, cell spreading and proliferation by nanoscale HA structures on the coated surfaces. The implications of the results are discussed for the development of HA nanostructures for the improved osseointegration of Ti-6Al-4V in orthopedic and dental applications.

Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study.

This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO2) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke's three-parameter, Lee-Yang-Parr) exchange-correlation functional at a 6-31G* basis set. This research investigates the adsorption behavior of CO2 and CO molecules on pristine and silicon-doped aluminum nitride nanotubes (AlNNTs) and examines their implications for sensor applications. The study assesses each system's adsorption energy, sensing potential, and recovery time to gain insights into their binding strength and practical viability. For CO2 adsorption on (5,5) AlNNT, significant adsorption energy of -24.36 kcal/mol was observed, indicating a strong binding to the nanotube surface, with a sensing potential of 8.95%. However, the slow recovery time of approximately 4.964 days may limit its real-time application. Si-(5,5) AlNNT exhibited a CO2 adsorption energy of -19.69 kcal/mol, a sensing potential of 5.40%, and a relatively short recovery time of approximately 2.978 min, making it a promising candidate for CO2 sensing. CO adsorption on (5,5) AlNNT showed an adsorption energy of -25.20 kcal/mol, a sensing potential of 9.095%, but a longer recovery time of approximately 20.130 days. Si-(5,5) AlNNT displayed a high CO adsorption energy of -20.78 kcal/mol, a sensing potential of 4.29%, and a recovery time of approximately 18.320 min. These findings provide insights into the adsorption characteristics of carbon molecules on AlNNTs, highlighting their potential for CO2 and CO sensing applications.

Density Functional Theory-Based Studies Predict Carbon Nanotubes as Effective Mycolactone Inhibitors.

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.

Photothermally-Heated Superparamagnetic Polymeric Nanocomposite Implants for Interstitial Thermotherapy.

Photothermally-heated polymer-based superparamagnetic nanocomposite (SNC) implants have the potential to overcome limitations of the conventional inductively-heated ferromagnetic metallic alloy implants for interstitial thermotherapy (IT). This paper presents an assessment of a model SNC-poly-dimethylsiloxane (PDMS) and Fe3O4 nanoparticles (MNP)-implant for IT. First, we performed structural and optical characterization of the commercially purchased MNPs, which were added to the PDMS to prepare the SNCs (MNP weight fraction =10 wt.%) that were used to fabricate cubic implants. We studied the structural properties of SNC and characterized the photothermal heating capabilities of the implants in three different media: aqueous solution, cell (in-vitro) suspensions and agarose gel. Our results showed that the spherical MNPs, whose optical absorbance increased with concentration, were uniformly distributed within the SNC with no new bond formed with the PDMS matrix and the SNC implants generated photothermal heat that increased the temperature of deionized water to different levels at different rates, decreased the viability of MDA-MB-231 cells and regulated the lesion size in agarose gel as a function of laser power only, laser power or exposure time and the number of implants, respectively. We discussed the opportunities it offers for the development of a smart and efficient strategy that can enhance the efficacy of conventional interstitial thermotherapy. Collectively, this proof-of-concept study shows the feasibility of a photothermally-heated polymer-based SNC implant technique.

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach.

This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼-0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼+0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.

Development and Characterization of Clay-Nanocomposites for Water Purification.

In this work we propose a facile method of preparing cost-effective clay-metaloxide/metal (CuO/Ag and ZnO/Ag) composite pellets for an efficient water purification technique. Clay, with intrinsic antibacterial activity, served as a membrane support for different metaloxide/Ag nanoparticles (NPs) concentrations (2.5, 5 and 10 wt.%), as the active fillers. The effect of time (24 and 48 h) on the bactericidal activity of these pellets was also monitored. The clay-nanocomposite pellets were characterized using: X-ray diffraction, X-ray fluorescence, scanning electron microscopy, transmission electron microscopy, ultraviolet-visible (UV-Vis) spectrophotometry and nitrogen desorption analysis. The antibacterial activity performance was tested using E. coli and S. aureus strains of ATCC25922 and ATCC25923, respectively, in two aqueous media (nutrient broth and nutrient-free) by the colony-forming unit method. The results showed that the clay-CuO/Ag composite with a bandgap (1.24 eV) exhibited overall best performance under all conditions and time factors of ~100% efficiency in nutrient-free medium for all concentrations and times and 20-40% efficiency in nutrient broth for 24 h. The clay-ZnO/Ag with a bandgap of 2.88 eV showed no bactericidal activity in both media, except for that with 10 wt.% ZnO/Ag which showed 100% efficiency in nutrient-free medium after 24 h. All the synthesized composites showed 100% bactericidal efficiency in nutrient free medium after 48 h. These results indicate that, the clay/metaloxide/Ag could serve as efficient water purification technique, with a potential for large-scale commercialization.

Outwitting an Old Neglected Nemesis: A Review on Leveraging Integrated Data-Driven Approaches to Aid in Unraveling of Leishmanicides of Therapeutic Potential.

The global prevalence of leishmaniasis has increased with skyrocketed mortality in the past decade. The causative agent of leishmaniasis is Leishmania species, which infects populations in almost all the continents. Prevailing treatment regimens are consistently inefficient with reported side effects, toxicity and drug resistance. This review complements existing ones by discussing the current state of treatment options, therapeutic bottlenecks including chemoresistance and toxicity, as well as drug targets. It further highlights innovative applications of nanotherapeutics-based formulations, inhibitory potential of leishmanicides, anti-microbial peptides and organometallic compounds on leishmanial species. Moreover, it provides essential insights into recent machine learning-based models that have been used to predict novel leishmanicides and also discusses other new models that could be adopted to develop fast, efficient, robust and novel algorithms to aid in unraveling the next generation of anti-leishmanial drugs. A plethora of enriched functional genomic, proteomic, structural biology, high throughput bioassay and drug-related datasets are currently warehoused in both general and leishmania-specific databases. The warehoused datasets are essential inputs for training and testing algorithms to augment the prediction of biotherapeutic entities. In addition, we demonstrate how pharmacoinformatics techniques including ligand-, structure- and pharmacophore-based virtual screening approaches have been utilized to screen ligand libraries against both modeled and experimentally solved 3D structures of essential drug targets. In the era of data-driven decision-making, we believe that highlighting intricately linked topical issues relevant to leishmanial drug discovery offers a one-stop-shop opportunity to decipher critical literature with the potential to unlock implicit breakthroughs.

Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials-A DFT Approach.

Phosgene (COCl2), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and highly sensitive techniques that overcome these challenges. Recent advances in nanomaterials science offer the opportunity for the development of such techniques by exploiting the unique properties of these nanostructures. In this study, we investigated the potential of six types of nanomaterials: three carbon-based ([5,0] CNT, C60, C70) and three boron nitride-based (BNNT, BN60, BN70) for the detection of COCl2. The local density approximation (LDA) approach of the density functional theory (DFT) was used to estimate the adsorption characteristics and conductivities of these materials. The results show that the COCl2 molecule adsorbed spontaneously on the Fullerene or nanocages and endothermically on the pristine zigzag nanotubes. Using the magnitude of the bandgap modulation, the order of suitability of the different nanomaterials was established as follows: PBN60 (0.19%) < PC70 (1.39%) < PC60 (1.77%) < PBNNT (27.64%) < PCNT (65.29%) < PBN70 (134.12%). Since the desired criterion for the design of an electronic device is increased conductivity after adsorption due to the resulting low power consumption, PC60 was found to be most suitable because of its power consumption as it had the largest decrease of 1.77% of the bandgap.

New 2D Structural Materials: Carbon-Gallium Nitride (CC-GaN) and Boron-Gallium Nitride (BN-GaN) Heterostructures-Materials Design Through Density Functional Theory.

New class of ternary nanohetrostructures have been proposed by mixing 2D gallium nitride (GaN) with graphene and 2D hexagonal boron nitride (BN) with an aim towards desgining innovative 2D materials for applications in electronics and other industries. The structural stability and electronic properties of these nanoheterostructures have been analyzed using first-principles based calculations done in the framework of density functional theory. Different structure patterns have been analyzed to identify the most stable structures. It is found to be more energetically favorable that the carbon atoms occupy the positions of the nitrogen atoms in a clustered pattern in CC-GaN heterostructures, whereas boron doping is preferred in the reverse order, where isolated BN and GaN layered configurations are preferred in BN-GaN heterostructures. These 2D nanoheterostructures are energetically favored materials with direct band gap and have potential application in nanoscale semiconducting and nanoscale optoelectronic devices.

Ag2CO3-halloysite nanotubes composite with enhanced removal efficiency for water soluble dyes.

The release of water soluble dyes into the environment is an utmost concern in many countries. This paper presents the effects of Ag2CO3-halloysite composites on the efficient removal of water soluble dyes. In this study, NaHCO3 solution was added dropwisely to halloysite nanotubes (HNTs) dispersed in aqueous AgNO3 to form Ag2CO3-HNTs composite. The synthesized Ag2CO3-HNTs composite was characterized with Diffused Reflectance Spectroscopy (DRS), X-ray Diffraction (XRD), Thermogravimetric analysis (TGA), Scanning Electron Microscopy-Energy Dispersive Spectroscopy (SEM-EDX) and Fourier Transform Infra-Red (FT-IR) spectroscopy. The photocatalytic activity and the adsorption capacity of Ag2CO3-HNTs on methylene blue and rhodamine b dyes were dependent on pH and the amount of HNTs used in the synthesis. The photodegradation efficiency of Ag2CO3 was lower when compared with that of the composite material. This observation is due to the reduction in the electron-hole recombination with the HNTs acting as electron trapping site and the enhanced aqueous dispersity of Ag2CO3-HNTs. The enhanced adsorption of water soluble dyes by the Ag2CO3-HNTs resulted from the electrostatic attraction of cationic dyes to the surface of the HNTs (negatively charged). The Ag2CO3-HNTs therefore removed dye pollutants through a combination of photocatalytic and adsorption processes. The results obtained during the study confirmed the potential application of Ag2CO3-HNTs composite in water treatment technologies.

Modified halloysite nanoclay as a vehicle for sustained drug delivery.

This paper presents the effect of modified halloysite nanotubes on the sustained drug release mechanisms of sodium salicylate. Acid treatment and composite polymer-halloysite modification techniques were adopted in this study. After each modification, sodium salicylate drug was loaded, and in vitro release properties were evaluated and compared with the raw unmodified halloysite nanotubes. The results obtained from SEM, TEM and FTIR analyses indicate that both acid treatment and composite formation have no effect on the tubular structure and morphology of halloysite. However, modification of the halloysite nanotubes did influence the drug release rate. In the acid treatment modification, there was an improved loading of sodium salicylate drug which resulted in the sustain release of large amount of the sodium salicylate. In the polymer/halloysite composite formation, a consistent layer of polymer was formed around the halloysite during the composite formation and thus delayed release providing sustained release of sodium salicylate drug over a longer period of time as compared to the acid treated and unmodified halloysite. The results from the invitro release were best fitted with the Higuchi and the Koresymer-Peppas models.

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches.

The mechanisms that control the photophysics of composite films made of a semiconducting conjugated polymer (poly(paraphenylene vinylene), PPV) mixed with single-walled carbon nanotubes (SWNT) up to a concentration of 64 wt % are determined by using photoexcitation techniques and density functional theory. Charge separation is confirmed experimentally by rapid quenching of PPV photoluminescence and changes in photocurrent starting at relatively low concentrations of SWNT. Calculations predict strong electronic interaction between the polymer and the SWNT network when nanotubes are semiconducting.