Search results for: active molecules

Authors: Rutanachai Thaipratum

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Free radicals are atoms or molecules with unpaired electrons. Many diseases are caused by free radicals. Normally, free radical formation is controlled naturally by various beneficial compounds known as antioxidants. Several analytical methods have been used for qualitative and quantitative determination of antioxidants, and each has its own specificity. This project aimed to evaluate antioxidant activity of ethanolic and aqueous extracts from the rice paddy herb (Limnophila aromatica (Lam.) Merr.) measured by DPPH and Hydroxyl radical scavenging method. The results showed that averaged antioxidant activity measured in ethanolic extract (µmol Ascorbic acid equivalent/g fresh mass) were 67.09± 4.99 and 15.55±4.82 as determined by DPPH and Hydroxyl radical scavenging activity assays, respectively. Averaged antioxidant activity measured in aqueous extract (µmol Ascorbic acid equivalent/g fresh mass) were 21.08±1.25 and 10.14±3.94 as determined by DPPH and Hydroxyl radical scavenging activity assays respectively.

Keywords: free radical, antioxidant, rice paddy herb, Limnophila aromatica (Lam.) Merr.

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Authors: Eka Maulana, Sholeh Hadi Pramono, Dody Fanditya, M. Julius

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In this paper, extract of papaya leaves are used as a natural dye and combined by variations of solvent concentration applied on DSSC (Dye-Sensitized Solar Cell). Indonesian geographic located on the equator line occasions the magnitude of the potential to develop organic solar cells made from extracts of chlorophyll as a substitute for inorganic materials or synthetic dye on DSSC material. Dye serves as absorbing photons which are then converted into electrical energy. A conductive coated glass layer called TCO (Transparent Conductive Oxide) is used as a substrate of electrode. TiO2 nanoparticles as binding dye molecules, redox couple iodide/ tri-iodide as the electrolyte and carbon as the counter electrode in the DSSC are used. TiO2 nanoparticles, organic dyes, electrolytes and counter electrode are arranged and combined with the layered structure of the photo-catalyst absorption layer. Dye absorption measurements using a spectrophotometer at 200-800 nm light spectrum produces a total amount of chlorophyll 80.076 mg/l. The test cell at 7 watt LED light with 5000 lux luminescence were obtained Voc and Isc of 235.5 mV and 14 μA, respectively.

Keywords: DSSC (Dye-Sensitized Solar Cell), natural dye, chlorophyll, absorption

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Authors: Boonsiri Dandumrongsin, Halis Simsek, Chaiwat Rongsayamanont

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Dissolved organic nitrogen (DON) is known as one of the persistence nitrogenous pollutant being originated from secondary treated effluent of municipal sewage treatment plant. However, effect of key system operating condition on the fate and behavior of residual DON in the treated effluent is still not known. This study aims to investigate effect of organic loading rate (OLR) on the residual level of DON in the biofilm reactor effluent. Synthetic municipal wastewater was fed into moving bed biofilm reactors at OLR of 1.6x10-3 and 3.2x10-3 kg SCOD/m3-d. The results showed higher organic removal efficiency was found in the reactor operating at higher OLR. However, DON was observed at higher value in the effluent of the higher OLR reactor than that of the lower OLR reactor evidencing a clear influence of OLR on the residual DON level in the treated effluent of the biofilm reactors. It is possible that the lower DON being observed in the reactor at lower OLR is likely to be a result of providing the microbe with the additional period for utilizing the refractory DON molecules during operation at lower organic loading. All the experiments were repeated using raw wastewaters and similar trend was obtained.

Keywords: dissolved organic nitrogen, hydraulic retention time, moving bed biofilm reactor, soluble microbial products

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Indu Verma, Santanu Kumar Pal

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Interactions between DNA and adsorbed Poly (L-lysine) (PLL) on liquid crystal (LC) droplets were investigated using polarizing optical microcopy (POM) and epi-fluorescence microscopy. Earlier, we demonstrated that adsorption of PLL to the LC/aqueous interface resulted in homeotropic orientation of the LC and thus exhibited a radial configuration of the LC confined within the droplets. Subsequent adsorption of DNA (single stranded DNA/double stranded DNA) at PLL coated LC droplets was found to trigger a LC reorientation within the droplets leading to pre-radial/bipolar configuration of those droplets. To our surprise, subsequent exposure of complementary ssDNA (c-ssDNA) to ssDNA/ adsorbed PLL modified LC droplets did not cause the LC reorientation. This is likely due to the formation of polyplexes (DNA-PLL complex) as confirmed by fluorescence microscopy and atomic force microscopy. In addition, dsDNA adsorbed PLL droplets have been found to be effectively used to displace (controlled release) propidium iodide (a model drug) encapsulated within dsDNA over time. These observations suggest the potential for a label free droplet based LC detection system that can respond to DNA and may provide a simple method to develop DNA-based drug nano-carriers.

Keywords: DNA biosensor, drug delivery, interfaces, liquid crystal droplets

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Authors: Ketaki D. Belsare, Nicholas F. Polizzi, Lior Shtayer, William F. DeGrado

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Nature utilizes metalloproteins to perform chemical transformations with activities and selectivities that have long been the inspiration for design principles in synthetic and biological systems. The chemical reactivities of metalloproteins are directly linked to local environment effects produced by the protein matrix around the metal cofactor. A complete understanding of how the protein matrix provides these interactions would allow for the design of functional metalloproteins. The de novo computational design of proteins have been successfully used in design of active sites that bind metals like di-iron, zinc, copper containing cofactors; however, precisely designing active sites that can bind small molecule ligands (e.g., substrates) along with metal cofactors is still a challenge in the field. The de novo computational design of a functional metalloprotein that contains a purposefully designed substrate binding site would allow for precise control of chemical function and reactivity. Our research strategy seeks to elucidate the design features necessary to bind the cofactor protoporphyrin IX (hemin) in close proximity to a substrate binding pocket in a four helix bundle. First- and second-shell interactions are computationally designed to control orientation, electronic structure, and reaction pathway of the cofactor and substrate. The design began with a parameterized helical backbone that positioned a single histidine residue (as an axial ligand) to receive a second-shell H-bond from a Threonine on the neighboring helix. The metallo-cofactor, hemin was then manually placed in the binding site. A structural feature, pi-bulge was introduced to give substrate access to the protoporphyrin IX. These de novo metalloproteins are currently being tested for their activity towards hydroxylation and epoxidation. The de novo designed protein shows hydroxylation of aniline to 4-aminophenol. This study will help provide structural information of utmost importance in understanding de novo computational design variables impacting the functional activities of a protein.

Keywords: metalloproteins, protein design, de novo protein, biocatalysis

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Authors: Junaid Jibran Jawed, Prasanta Saini, Subrata Majumdar

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Background: Leishmania donovani infection causes severe host immune-suppression through the modulation of pathogen recognition receptors. Apart from TLRs (Toll Like Receptor), recent studies focus on the important contribution of NLR (NOD-Like Receptor) family member NOD1 and NOD2 as these receptors are capable of triggering host innate immunity. The aim of this study was to decipher the role of NOD1/NOD2 receptors during experimental visceral leishmaniasis (VL) and the important link between host failure and parasite evasion strategy. Method: The status of NOD1 and NOD2 receptors were analysed in uninfected and infected cells through western blotting and RT-PCR. The active contributions of these receptors in reducing parasite burden were confirmed by siRNA mediated silencing, and over-expression studies and the parasite numbers were calculated through microscopic examination of the Giemsa-stained slides. In-vivo studies were done by using non-toxic dose of Mw (Mycobacterium indicus pranii), Ara-LAM(Arabinoasylated lipoarabinomannan) along with MDP (Muramyl dipeptide) administration. Result: Leishmania donovani infection of the macrophages reduced the expression of NOD2 receptors whereas NOD1 remain unaffected. MDP, a NOD2-ligand, treatment during over-expression of NOD2, reduced the parasite burden effectively which was associated with increased pro-inflammatory cytokine generation and NO production. In experimental mouse model, Ara-LAM treatment increased the expression of NOD2 and in combination with MDP it showed active therapeutic potential against VL and found to be more effective than Mw which was already reported to be involved in NOD2 modulation. Conclusion: This work explores the essential contribution of NOD2 during experimental VL and mechanistic understanding of Ara-LAM + MDP combination therapy to work against this disease and highlighted NOD2 as an essential therapeutic target.

Keywords: Ara-LAM (Arabinoacylated Lipoarabinomannan), NOD2 (nucleotide binding oligomerization receptor 2), MDP (muramyl di peptide), visceral Leishmaniasis

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Authors: Zhila Hemati, Seyed Sajjad Hosseni, Sohrab Zamzami

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In nature, forests serve a multitude of functions. They stabilize and nourish soil, store carbon, clean the air and water, and support biodiverse ecosystems. A natural disaster that can affect forests and ecosystems locally or globally is wildfires. Iran experiences annual forest fires that affect roughly 6000 hectares, with the Arasbaran forest being the most affected. These fires may be generated unnaturally by human activity in the forests, or they could occur naturally as a result of climate change. These days, wildfires pose a major natural risk. Wildfires significantly reduce the amount of property and human life in ecosystems globally. Concerns regarding the immediate and longterm effects have been raised by the rise in fire activity in various Iranian regions in recent decades. Natural ecosystem abundance, quality, and health will all be impacted by pasture and forest fires. Monitoring is the first line of defense against and control for forest fires. To determine the spatial-temporal variations of these occurrences in the vegetation regions of Arasbaran, this study was carried out to estimate the areas affected by fires. The findings indicated that July through September, which spans over 130000 hectares, is when fires in Arasbaran's vegetation areas occur to their greatest extent. A significant portion of the nation's forests caught fire in 2024, particularly in the northwest of the Arasbaran vegetation area. On the other hand, January through March sees the least number of fire locations in the Arasbaran vegetation areas. The Arasbaran forest experiences its greatest number of forest fires during the hot, dry months of the year. As a result, the linear association between the burned and active fire regions in the Arasbaran forest indicates a substantial relationship between species abundance and plant species. This link demonstrates that some of the active forest fire centers are the burned regions in Arasbaran's vegetation areas.

Keywords: wildfire, vegetation, plant species, forest

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Authors: Husain Rajib, T. H. Sheikh, D. G. Jewel

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Background: Amblyopia is a frequent cause of monocular blindness in children. It can be unilateral or bilateral reduction of best corrected visual acuity associated with decrement in visual processing, accomodation, motility, spatial perception or spatial projection. Anisometropia is an important risk factor for amblyopia that develops when unequal refractive error causes the image to be blurred in the critical developmental period and central inhibition of the visual signal originating from the affected eye associated with significant visual problems including anisokonia, strabismus, and reduced stereopsis. Methods: It is a prospective hospital based study of newly diagnosed of amblyopia seen at the pediatric clinic of Chittagong Eye Infirmary & Training Complex. There were 50 anisometropic amblyopia subjects were examined & questionnaire was piloted. Included were all patients diagnosed with refractive amblyopia between 3 to 13 years, without previous amblyopia treatment, and whose parents were interested to participate in the study. Patients diagnosed with strabismic amblyopia were excluded. Patients were first corrected with the best correction for a month. When the VA in the amblyopic eye did not improve over month, then occlusion treatment was started. Occlusion was done daily for 6-8 hours (full time) together with vision therapy. The occlusion was carried out for 3 months. Results: In this study about 8% subjects had anisometropia from myopia, 18% from hyperopia, 74% from astigmatism. The initial mean visual acuity was 0.74 ± 0.39 Log MAR and after intervention of amblyopia therapy with active vision therapy mean visual acuity was 0.34 ± 0.26 Log MAR. About 94% of subjects were improving at least two lines. The depth of amblyopia associated with type of anisometropic refractive error and magnitude of Anisometropia (p<0.005). By doing this study 10% mild amblyopia, 64% moderate and 26% severe amblyopia were found. Binocular function also decreases with magnitude of Anisometropia. Conclusion: Anisometropic amblyopia is a most important factor in pediatric age group because it can lead to visual impairment. Occlusion therapy with at least one instructed hour of active visual activity practiced out of school hours was effective in anisometropic amblyopes who were diagnosed at the age of 8 years and older, and the patients complied well with the treatment.

Keywords: refractive error, anisometropia, amblyopia, strabismic amblyopia

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Authors: M. S. Deshpande, Snehal D. Bomble

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Tuberculosis (TB) is a deadly contagious disease that is caused by a bacterium called Mycobacterium tuberculosis. More than sixty years ago, the introduction of the first anti-TB drugs for the treatment of TB (streptomycin (STR), p-aminosalcylic acid (PAS), isoniazid (INH), and then later ethambutol (EMB) and rifampicin (RIF)) gave optimism to the medical community, and it was believed that the disease would be completely eradicated soon. Worldwide, the number of TB cases has continued to increase, but the incidence rate has decreased since 2003. Recently, highly drug-resistant forms of TB have emerged worldwide. The prolonged use of classical drugs developed a growing resistance and these drugs have gradually become less effective and incapable to meet the challenges, especially those of multi drug resistant (MDR)-TB, extensively drug resistant (XDR)-TB, and HIV-TB co-infections. There is an unmet medical need to discover newer synthetic molecules and new generation of potent drugs for the treatment of tuberculosis which will shorten the time of treatment, be potent and safe while effective facing resistant strains and non-replicative, latent forms, reduce adverse side effect and not interfere in the antiretroviral therapy. This paper attempts to bring out the review of anti-TB drugs, and presents a novel method of synthesizing new anti-tuberculosis drugs and potential compounds to overcome the bacterial resistance and combat the re-emergence of tuberculosis.

Keywords: tuberculosis, mycobacterium, multi-drug resistant (MDR)-TB, extensively drug resistant (XDR)-TB

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Authors: Dinda A. Utami, Muhammad N. Alfarizi

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The purpose of this study was to determine the ability of zeolite catalyst for the trans- esterification reaction in biodiesel production from animal fat. The ability of the zeolite as a catalyst is determined by the structure and composition of the zeolite. An important factor that determines the properties of zeolites in catalysis includes adsorption capability to the compound of the reactants. Zeolites with a pore size of specific properties selectively adsorbing molecules. A molecule can be adsorbed by either the zeolite cavities if the size and shape of the molecule in accordance with the size and shape of the cavity in the zeolite. At this time, it is common to use homogeneous catalysts for biodiesel. We know these catalysts have some disadvantages in its use. Such as the difficulty of separation of the product with the catalyst, the generation of waste that is harmful to the environment due to residual catalysts can’t be reused, and the difficulty of handling and storage. But nowadays, solid catalyst developed technically to improve the efficiency of biodiesel production. In this case of study, we used trans-esterification process wherein the triglyceride is reacted with an alcohol with zeolite as a solid catalyst and it will produce biodiesel and glycerol as a byproduct. Development of solid catalyst seems to be the perfect solution to address the problems associated with homogeneous catalysts.

Keywords: biodiesel, animal fat, trans esterification, zeolite catalyst

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Authors: Nazar Hussain, Debaraj Mukherjee

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Carbohydrate-derived chiral intermediates which contain arrays of defined stereocenters have found enormous applications in organic synthesis due to their inherent functional group, stereochemical and structural diversities as well as their ready availability. Stereodiversity of these classes of molecules has motivated synthetic organic chemistry over the years. One major challenge is control of relative configuration during construction of acyclic fragments. Here, we show that The Diels Alder addition of arynes to appropriately substituted vinyl/aryl glycals followed by π-extension via pyran ring opening smoothly furnished meta-disubstituted fused aromatic cores containing a stereo-defined orthogonally protected chiral side chain. The method is broad in terms of aryl homologation affording benzene, naphthalene, and phenanthrene derivatives. Base-induced deprotonation followed by cleavage of the allylic C-O bond appears to be the crucial steps leading to the development of aromaticity, which is the driving force behind the annulative π-extension process. The present protocol can be used for the synthesis of meta-disubstituted naphthalene aldehydes and substrates for aldolases.

Keywords: vinyl/C-2 aryl glycal, arynes, cyclization, ring opening

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Authors: Peifang Hsieh

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New Taipei city faces increasing number of migrant families, in which the needs of children are sometimes neglected due to insufficient support from communities. Moreover, the traditional mindset of disengagement discourages citizens from preemptively identifying families in need in their communities, resulting in delay of prompt intervention from authorities concerned. To safeguard these vulnerable families, New Taipei city develops the 'Integrated Safety-Net Program for High-Risk Families' from 2011 by implementing the following measures: (A) New attitude and action: Instead of passively receiving reported case of high-risk families, the program takes proactive and preemptive approach to detect and respond at early stage, so the cases are prevented from worsening. In addition, cross-departmental integration mechanism is established to meet multiple needs of high-risk families. The children number added to the government care network is greatly increased to over 10,000, which is around 4.4 times the original number before the program. (B) New service points: 2000 city-wide convenience stores are added as service stations so that children in less privileged families can go to any of 24-hour convenience stores across the city to pick up free meals. This greatly increases the approachability to high-risk families. Moreover, the social welfare institutes will be notified with information left in convenience stores by children and follow up with further assistance, greatly enhancing chances of less privileged families being identified. (C) New Key Figures: Mobilize community officers and volunteers to detect and offer on-site assistance. Volunteer organizations within communities are connected to report and offer follow-up services in a more active manner. In total, from 2011 to 2015, 54,789 cases are identified through active care, benefiting 82,124 children. In addition, 87.49% family-cases in the program receiving comprehensive social assistance are no longer at high risk.

Keywords: cross department, high-risk families, public-private partnership, integrated safety net

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Authors: Masome Moeni, Roya Abedizadeh, Elham Aram, Hamid Sadeghi-Abandansari, Davood Sabour, Robert Menzel, Ali Hassanpour

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Mitochondria- targeting immunogenic cell death inducers (MT-ICD) have been designed to trigger intrinsic apoptosis signalling pathway in malignant cells and revive the antitumour immune system. MT-ICD inducers have considered to be non-specific, which can deteriorate the ability to initiate mitochondria-selective oxidative stress, causing high toxicity. Iron oxide nanoparticles (IONPs) can be an ideal candidate as vehicles for utilizing in immunotherapy due to their biocompatibility, modifiable surface chemistry, magnetic characteristics and multi-functional applications in single platform. These types of NPs can facilitate a real time imaging which can provide an effective strategy to analyse pharmacokinetic parameters of nano-formula, including blood circulation time, targeted and controlled release at tumour microenvironment. To our knowledge, the conjugation of IONPs with MT-ICD and oxaliplatin (a chemotherapeutic agent used for the treatment of colorectal cancer) for immunotherapy have not been investigated. Herein, IONPs were generated via co-precipitation reaction at high temperatures, followed by coating the colloidal suspension with tetraethyl orthosilicate and 3-aminopropyltriethoxysilane to optimize their bio-compatibility, preventing aggregation and maintaining stability at physiological pH, then functionalized with (3-carboxypropyl) triphenyl phosphonium bromide for mitochondrial delivery. Analytical results demonstrated the successful process of IONPs functionalization. In particular, the colloidal particles of doped IONPs exhibited an excellent stability and dispersibility. The resultant particles were also successfully loaded with the oxaliplatin for an active mitochondrial targeting in immunotherapy, resulting in well-maintained super-paramagnetic characteristics and stable structure of the functionalized IONPs with nanoscale particle sizes.

Keywords: Immunotherapy, mitochondria, cancer, iron oxide nanoparticle

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Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

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The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

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Authors: Neha Singh

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The incidence of skin cancer has been rising worldwide due to excessive exposure to sun light. Climatic changes and depletion of ozone layer allow the easy entry of UV rays on earth, resulting skin damages such as sunburn, premature skin ageing, allergies and skin cancer. Researches have suggested many modes for protection of human skin against ultraviolet radiation; avoidance to outdoor activities, using textiles for covering the skin, sunscreen and sun glasses. However, this paper gives an insight about how textile material specially woven and knitted cotton can be efficiently utilized for protecting human skin from the harmful ultraviolet radiations by combining reactive dyes with Aloe Vera. Selection of the fabric was based on their utility and suitability as per the climate condition of the country for the upper and lower garment. A standard dyeing process was used, and Aloe Vera molecules were applied by in-micro encapsulation technique. After combining vat dyes with Aloe Vera excellent UPF (Ultra violet Protective Factor) was observed. There is a significant change in the UPF of vat dyed cotton fabric after treatment with Aloe Vera.

Keywords: UV protection, aloe vera, protective clothing, reactive dyes, cotton, woven and knits

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Authors: Anil Saini, Jatinder Kumar Ratan

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Now a day, the key issue for the scientific community is to devise the innovative technologies for sustainable control of urban pollution. In urban cities, a large surface area of the masonry structures, buildings, and pavements is exposed to the open environment, which may be utilized for the control of air pollution, if it is built from the photocatalytically active cement-based constructional materials such as concrete, mortars, paints, and blocks, etc. The photocatalytically active cement is formulated by incorporating a photocatalyst in the cement matrix, and such cement is generally known as self-cleaning cement In the literature, self-cleaning cement has been synthesized by incorporating nanosized-TiO₂ (n-TiO₂) as a photocatalyst in the formulation of the cement. However, the utilization of n-TiO₂ for the formulation of self-cleaning cement has the drawbacks of nano-toxicity, higher cost, and agglomeration as far as the commercial production and applications are concerned. The use of microsized-TiO₂ (m-TiO₂) in place of n-TiO₂ for the commercial manufacture of self-cleaning cement could avoid the above-mentioned problems. However, m-TiO₂ is less photocatalytically active as compared to n- TiO₂ due to smaller surface area, higher band gap, and increased recombination rate. As such, the use of m-TiO₂ in the formulation of self-cleaning cement may lead to a reduction in photocatalytic activity, thus, reducing the self-cleaning, depolluting, and antimicrobial abilities of the resultant cement material. So improvement in the photoactivity of m-TiO₂ based self-cleaning cement is the key issue for its practical applications in the present scenario. The current work proposes the use of surface-fluorinated m-TiO₂ for the formulation of self-cleaning cement to enhance its photocatalytic activity. The calcined dolomite, a constructional material, has also been utilized as co-adsorbent along with the surface-fluorinated m-TiO₂ in the formulation of self-cleaning cement to enhance the photocatalytic performance. The surface-fluorinated m-TiO₂, calcined dolomite, and the formulated self-cleaning cement were characterized using diffuse reflectance spectroscopy (DRS), X-ray diffraction analysis (XRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive x-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), BET (Brunauer–Emmett–Teller) surface area, and energy dispersive X-ray fluorescence spectrometry (EDXRF). The self-cleaning property of the as-prepared self-cleaning cement was evaluated using the methylene blue (MB) test. The depolluting ability of the formulated self-cleaning cement was assessed through a continuous NOX removal test. The antimicrobial activity of the self-cleaning cement was appraised using the method of the zone of inhibition. The as-prepared self-cleaning cement obtained by uniform mixing of 87% clinker, 10% calcined dolomite, and 3% surface-fluorinated m-TiO₂ showed a remarkable self-cleaning property by providing 53.9% degradation of the coated MB dye. The self-cleaning cement also depicted a noteworthy depolluting ability by removing 5.5% of NOx from the air. The inactivation of B. subtiltis bacteria in the presence of light confirmed the significant antimicrobial property of the formulated self-cleaning cement. The self-cleaning, depolluting, and antimicrobial results are attributed to the synergetic effect of surface-fluorinated m-TiO₂ and calcined dolomite in the cement matrix. The present study opens an idea and route for further research for acile and economical formulation of self-cleaning cement.

Keywords: microsized-titanium dioxide (m-TiO₂), self-cleaning cement, photocatalysis, surface-fluorination

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Authors: L. Bouzina, A. Bensafi, M. Duval, C. Mathis, M. Rawiso

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We study the stability and structural properties of mixtures of model nanoparticles and non-adsorbing polymers in the 'protein limit', where the size of polymers exceeds the particle size substantially. We have synthesized in institute (Charles Sadron Strasbourg) model nanoparticles by coating fullerene C60 molecules with low molecular weight polystyrene (PS) chains (6 PS chains with a degree of polymerization close to 25 and 50 are grafted on each fullerene C60 molecule. We will present a Small Angle Neutron scattering (SANS) study of Tetrahydrofuran (THF) solutions involving long polystyrene (PS) chains and fullerene (C60) nanoparticles. Long PS chains and C60 nanoparticles with different arm lengths were synthesized either hydrogenated or deuteriated. They were characterized through Size Exclusion Chromatography (SEC) and Quasielastic Light Scattering (QLS). In this way, the solubility of the C60 nanoparticles in the usual good solvents of PS was controlled. SANS experiments were performed by use of the contrast variation method in order to measure the partial scattering functions related to both components. They allow us to obtain information about the dispersion state of the C60 nanoparticles as well as the average conformation of the long PS chains. Specifically, they show that the addition of long polymer chains leads to the existence of an additional attractive interaction in between soft nanoparticles.

Keywords: fulleren nanoparticles, polymer, small angle neutron scattering, solubility

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Authors: Marjeta Misigoj Durakovic, Maroje Soric, Lovro Stefan

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Background and aim: Physical inactivity has been linked with increased morbidity and premature mortality and adolescence has been recognised as the critical period for a decline in physical activity (PA) level. In order to properly direct interventions aimed at increasing PA, high-risk groups of individuals should be identified. Therefore, the aim of this study is to describe gender differences in: a) PA level; b) weekly PA patterns. Methods: This investigation is a part of the CRO-PALS study which is an on-going longitudinal study conducted in a representative sample of urban youth in Zagreb (Croatia). CRO-PALS involves 903 adolescents and for the purpose of this study data from a subgroup of 190 participants with information on objective PA level were analysed (116 girls; mean age [SD]=15.6[0.3] years). Duration of moderate and vigorous PA was measured during 5 consecutive by a multiple-sensor physical activity monitor (SenseWear Armband, BodyMedia inc., Pittsburgh, USA). Gender differences in PA level were evaluated using independent samples t-test. Differences in school week and weekend levels of activity were assessed using mixed ANOVA with gender as between-subjects factor. The amount of vigorous PA had to be log-transformed to achieve normality in the distribution. Results: Boys were more active than girls. Duration of moderate-to-vigorous PA averaged 111±44 min/day in boys and 80±38 min/day in girls (mean difference=31 min/day, 95%CI=20-43 min/day). Vigorous PA was 2.5 times higher in boys compared to girls (95%CI=1.9-3.5). Participants were more active during school days than on weekends. The magnitude of the difference in moderate-to-vigorous PA was similar in both gender (p value for time*gender interaction = 0.79) and averaged 19 min/day (95%CI=11-27 min/day). Similarly, vigorous PA was 36% lower on weekends compared with school days (95%CI=22-46%) with no gender difference (p value for time*gender interaction = 0.52). Conclusion: PA level was higher in boys than in girls throughout the week. Still, in both boys and girls, the amount of PA reduced markedly on weekends compared with school days.

Keywords: adolescence, multiple-sensor physical activity monitor, physical activity level, weekly physical activity pattern

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Authors: Bozena Tyliszczak, Anna Drabczyk, Sonia Kudlacik-Kramarczyk, Agnieszka Sobczak-Kupiec

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Introduction: Nanomaterials become one of the leading materials in the synthesis of various compounds. This is a reason for the fact that nano-size materials exhibit other properties compared to their macroscopic equivalents. Such a change in size is reflected in a change in optical, electric or mechanical properties. Among nanomaterials, particular attention is currently directed into gold nanoparticles. They find application in a wide range of areas including cosmetology or pharmacy. Additionally, nanogold may be a component of modern wound dressings, which antibacterial activity is beneficial in the viewpoint of the wound healing process. Specific properties of this type of nanomaterials result in the fact that they may also be applied in cancer treatment. Studies on the development of new techniques of the delivery of drugs are currently an important research subject of many scientists. This is due to the fact that along with the development of such fields of science as medicine or pharmacy, the need for better and more effective methods of administering drugs is constantly growing. The solution may be the use of drug carriers. These are materials that combine with the active substance and lead it directly to the desired place. A role of such a carrier may be played by gold nanoparticles that are able to covalently bond with many organic substances. This allows the combination of nanoparticles with active substances. Therefore gold nanoparticles are widely used in the preparation of nanocomposites that may be used for medical purposes with special emphasis on drug delivery. Methodology: As part of the presented research, synthesis of composites was carried out. The mentioned composites consisted of the polymer matrix and gold nanoparticles that were introduced into the polymer network. The synthesis was conducted with the use of a crosslinking agent, and photoinitiator and the materials were obtained by means of the photopolymerization process. Next, incubation studies were conducted using selected liquids that simulated fluids are occurring in the human body. The study allows determining the biocompatibility of the tested composites in relation to selected environments. Next, the chemical structure of the composites was characterized as well as their sorption properties. Conclusions: Conducted research allowed for the preliminary characterization of prepared polymer composites containing gold nanoparticles in the viewpoint of their application for biomedical use. Tested materials were characterized by biocompatibility in tested environments. What is more, synthesized composites exhibited relatively high swelling capacity that is essential in the viewpoint of their potential application as drug carriers. During such an application, composite swells and at the same time releases from its interior introduced active substance; therefore, it is important to check the swelling ability of such material. Acknowledgements: The authors would like to thank The National Science Centre (Grant no: UMO - 2016/21/D/ST8/01697) for providing financial support to this project. This paper is based upon work from COST Action (CA18113), supported by COST (European Cooperation in Science and Technology).

Keywords: nanocomposites, gold nanoparticles, drug carriers, swelling properties

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Authors: Jordi Cuñé, Carlos de Lecea, Laia Marti

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Small molecules known as fermentable oligo-, di-, and monosaccharides and polyols (FODMAPs) are quickly fermented in the large intestine after being poorly absorbed in the small intestine. There is proof that individuals suffering from functional gastrointestinal disorders, like irritable bowel syndrome (IBS), observe an improvement while following a diet low in FODMAPs. Because wheat has a relatively high fructan content, it is a key source of FODMAPs in our diet. A yeast-based method was created in this study to lower the amounts of FODMAP in (whole wheat) bread. In contrast to fermentation by regular baker yeast, the combination of Kluyveromyces marxianus ABB S7 with Saccharomyces cerevisiae allowed a reduction of fructan content by 60% without implying the appearance of other substrates categorized as FODMAP (excess fructose or polyols). The final FODMAP content in the developed whole wheat bread would allow its classification as a safe product for sensitive people, according to international consensus. Cocultures of S. cerevisiae and K. marxianus were established in order to ensure sufficient CO₂ generation; larger quantities of gas were produced due to the strains' synergistic relationship. Thus, this method works well for lowering the levels of FODMAPs in bread.

Keywords: Kluyveromyces marxianus, bakery, bread, FODMAP, IBS, functional gastro intestinal disorders

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Authors: Xian-Peng Jiang, Catherine C. Baucom, Toby Jiang, Robert L. Elliott

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HLA-G binds to the inhibitory receptors of uterine NK cells and plays an important role in protection of fetal cells from maternal NK lysis. HLA-G also mediates tumor escape, but the immunosuppressive role is often neglected. These studies have focused on the examination of HLA-G expression in human breast carcinoma and HLA-G immunosuppressive role in NK cytolysis. We examined HLA-G expression in breast cell lines by real time PCR, ELISA and immunofluorescent staining. We treated the breast cancer cell lines with anti-human HLA-G antibody or progesterone. Then, NK cytolysis was measured by using MTT assay. We find that breast carcinoma cell lines increase the expression of HLA-G mRNA and protein, compared to normal cells. Blocking HLA-G of the breast cancer cells by the antibody increases NK cytolysis. Progesterone upregulates HLA-G mRNA and protein of human breast cancer cell lines. The increased HLA-G expression suppresses NK cytolysis. In summary, human breast carcinoma overexpress HLA-G immunosuppressive molecules. Blocking HLA-G protein by antibody improves NK cytolysis. In contrast, upregulation of HLA-G expression by progesterone impairs NK cytolytic function. Thus, HLA-G is a new immunosuppressive checkpoint and potential cancer immunotherapeutic target.

Keywords: HLA-G, Breast carcinoma, NK cells, Immunosuppressive checkpoint

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Authors: Maedeh Rahimnejad, Bahman Vahidi, Bahman Ebrahimi Hoseinzadeh, Fatemeh Yazdian, Puria Motamed Fath, Roghieh Jamjah

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Introduction: The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Computational models can be used to accelerate experimental steps and control the high cost of experiments. Methods: In this work, to better understand the interaction of anti-cancer drug and the nanocarrier with the cell membrane, we have done molecular dynamics simulation using NAMD. We have chosen paclitaxel for the drug molecule and dipalmitoylphosphatidylcholine (DPPC) as a natural phospholipid nanocarrier. Results: Next, center of mass (COM) between molecules and the van der Waals interaction energy close to the cell membrane has been analyzed. Furthermore, the simulation results of the paclitaxel interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane have been compared. Discussion: Analysis by molecular dynamics (MD) showed that not only the energy between the nanocarrier and the cell membrane is low, but also the center of mass amount decreases in the nanocarrier and the cell membrane system during the interaction; therefore they show significantly better interaction in comparison to the individual drug with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

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Authors: Laura C. Dapp, Claudia M. Roebers

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Being physically active has many benefits for children and adolescents. It is crucial for various aspects of physical and mental health, the development of a healthy self-concept, and also positively influences academic performance and school achievement. In addressing the still incomplete understanding of the link between physical activity (PA) and academic achievement, the current study scrutinized the open issue of how PA has to be implemented to positively affect mathematical outcomes in N = 138 fourth graders. Therefore, the current study distinguished between structured PA (formal, organized, adult-led exercise and deliberate sports practice) and unstructured PA (non-formal, playful, peer-led physically active play and sports activities). Results indicated that especially structured PA has the potential to contribute to mathematical outcomes. Although children spent almost twice as much time engaging in unstructured PA as compared to structured PA, only structured PA was significantly related to mathematical achievement as well as to mathematical self-concept. Furthermore, the pending issue concerning the quantity of PA needed to enhance children’s mathematical achievement was addressed. As to that, results indicated that the amount of time spent in structured PA constitutes a critical factor in accounting for mathematical outcomes, since children engaging in PA for two hours or more a week were shown to be both the ones with the highest mathematical self-concept as well as those attaining the highest mathematical achievement scores. Finally, the present study investigated the indirect effect of PA on mathematical achievement by controlling for the mathematical self-concept as a mediating variable. The results of a maximum likelihood mediation analysis with a 2’000 resampling bootstrapping procedure for the 95% confidence intervals revealed a full mediation, indicating that PA improves mathematical self-concept, which, in turn, positively affects mathematical achievement. Thus, engaging in high amounts of structured PA constitutes an advantageous leisure activity for children and adolescents, not only to enhance their physical health but also to foster their self-concept in a way that is favorable and encouraging for promoting their academic achievement. Note: The content of this abstract is partially based on a paper published elswhere by the authors.

Keywords: Academic Achievement, Mathematical Performance, Physical Activity, Self-Concept

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Authors: Madhurima Poddar, Vinay Sharma, Shaikh M. Mobin, Rajneesh Misra

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Three 1,8-naphthalimide (NPI) substituted 4,4-difluoroboradiaza-s-indacene (BODIPY) dyads were synthesized via Pd-catalyzed Sonogashira cross-coupling reaction of ethynyl substituted NPI with the meso-, β- and α-halogenated BODIPYs, respectively. The photophysical and electrochemical data reveals considerable electronic communication between the BODIPY and NPI moieties. The electronic absorption spectrum reveals that the substitution of NPI at α position of BODIPY exhibit better electronic communication between the NPI and the BODIPY units. The electronic structures of all the dyads exhibit planar geometries which are in a good correlation with the structures obtained from single crystal X-ray diffraction. The crystal structures of the dyads exhibit interesting supramolecular interactions. The dyads show good cytocompatibility with the potential of multicolor live-cell imaging; making them excellent candidates for biological applications. The work provides an important strategy of screening the substitution pattern at different position of BODIPYs which will be useful for the design of BODIPY based organic molecules for various optoelectronic applications as well as bio-imaging.

Keywords: bio-imaging studies, cross-coupling, cyclic voltammetry, density functional calculations, fluorescence spectra, single crystal XRD, UV/Vis spectroscopy

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Authors: Mohammed Habchi, Sidi Mohammed Mesli, Rafik Benallal, Mohammed Kotbi

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On the basis of four partial correlation functions and some geometric constraints obtained from neutron scattering experiments, a Reverse Monte Carlo (RMC) simulation has been performed in the study of the aqueous electrolyte LiCl6H2O at the glassy state. The obtained 3-dimensional model allows computing pair radial and orientational distribution functions in order to explore the structural features of the system. Unrealistic features appeared in some coordination peaks. To remedy to this, we use the Hybrid Reverse Monte Carlo (HRMC), incorporating an additional energy constraint in addition to the usual constraints derived from experiments. The energy of the system is calculated using an Environment Dependence Interaction Potential (EDIP). Ions effects is studied by comparing correlations between water molecules in the solution and in pure water at room temperature Our results show a good agreement between experimental and computed partial distribution functions (PDFs) as well as a significant improvement in orientational distribution curves.

Keywords: LiCl6H2O, glassy state, RMC, HRMC

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Authors: Gerhardt Boukes, Maryna Van De Venter, Sharlene Govender

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Macrofungi have been used for the past two thousand years in Asian countries, and more recently in Western countries, for their medicinal properties. Biological activities include antimicrobial, antioxidant, anti-inflammatory, antidiabetic, anticancer and immunomodulatory to name a few. Several biologically active compounds have been identified and isolated. Macrofungal research in Africa is poorly documented and to the best of our knowledge non-existent. South Africa has a rich macrofungal biodiversity, which includes endemic and exotic macrofungal species. Ethanolic extracts of 13 macrofungal species, including mushrooms, bracket fungi and puffballs, were prepared and screened for cytotoxicity against a panel of seven cell lines, including A549 (human lung adenocarcinoma), HeLa (human cervical adenocarcinoma), HT-29 (human colorectal adenocarcinoma), MCF7 (human breast adenocarcinoma), MIA PaCa-2 (human pancreatic ductal adenocarcinoma), PC-3 (human prostate adenocarcinoma) and Vero (African green monkey kidney epithelial) cells using MTT. Cell lines were chosen according to the most prevalent cancer types affecting males and females in South Africa and globally, and the mutations they contain. Preliminary results have shown that three of the macrofungal genera, i.e. Fomitopsis, Gymnopilus and Pycnoporus, have shown cytotoxic activity, ranging between IC50 ~20 and 200 µg/mL. The molecular mechanism of action contributing to cell death investigated and being investigated include apoptosis (i.e. DNA cell cycle arrest, caspase-3 activation and mitochondrial membrane potential), autophagy (i.e. acridine orange and LC3B staining) and ER stress (i.e. thioflavin T staining and caspase-12) in the presence of melphalan, chloroquine and thapsigargin/tuncamycin as positive controls, respectively. The genus, Pycnoporus, has shown the best cytotoxicity of the three macrofungal genera. Future work will focus on the identification and isolation of novel active compounds and elucidating the mechanism/s of action.

Keywords: cancer, cytotoxicity, macrofungi, mechanism/s of action

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Authors: Pola Goldberg Oppenheimer, Stephan Hofmann, Sumeet Mahajan

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Owing to its fingerprint molecular specificity and high sensitivity, surface-enhanced Raman scattering (SERS) is an established analytical tool for chemical and biological sensing capable of single-molecule detection. A strong Raman signal can be generated from SERS-active platforms given the analyte is within the enhanced plasmon field generated near a noble-metal nanostructured substrate. The key requirement for generating strong plasmon resonances to provide this electromagnetic enhancement is an appropriate metal surface roughness. Controlling nanoscale features for generating these regions of high electromagnetic enhancement, the so-called SERS ‘hot-spots’, is still a challenge. Significant advances have been made in SERS research, with wide-ranging techniques to generate substrates with tunable size and shape of the nanoscale roughness features. Nevertheless, the development and application of SERS has been inhibited by the irreproducibility and complexity of fabrication routes. The ability to generate straightforward, cost-effective, multiplex-able and addressable SERS substrates with high enhancements is of profound interest for miniaturised sensing devices. Carbon nanotubes (CNTs) have been concurrently, a topic of extensive research however, their applications for plasmonics has been only recently beginning to gain interest. CNTs can provide low-cost, large-active-area patternable substrates which, coupled with appropriate functionalization capable to provide advanced SERS-platforms. Herein, advanced methods to generate CNT-based SERS active detection platforms will be discussed. First, a novel electrohydrodynamic (EHD) lithographic technique will be introduced for patterning CNT-polymer composites, providing a straightforward, single-step approach for generating high-fidelity sub-micron-sized nanocomposite structures within which anisotropic CNTs are vertically aligned. The created structures are readily fine-tuned, which is an important requirement for optimizing SERS to obtain the highest enhancements with each of the EHD-CNTs individual structural units functioning as an isolated sensor. Further, gold-functionalized VACNTFs are fabricated as SERS micro-platforms. The dependence on the VACNTs’ diameters and density play an important role in the Raman signal strength, thus highlighting the importance of structural parameters, previously overlooked in designing and fabricating optimized CNTs-based SERS nanoprobes. VACNTs forests patterned into predesigned pillar structures are further utilized for multiplex detection of bio-analytes. Since CNTs exhibit electrical conductivity and unique adsorption properties, these are further harnessed in the development of novel chemical and bio-sensing platforms.

Keywords: carbon nanotubes (CNTs), EHD patterning, SERS, vertically aligned carbon nanotube forests (VACNTF)

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