Search results for: alkyne-azide click chemistry (CuAAC)

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

Abstract:

Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

Procedia PDF Downloads 145

Authors: Iram Batool, Aamer Saeed, Irfan Zia Qureshi, Ayesha Razzaq, Saima Kalsoom

Abstract:

Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action.

Keywords: antidiabetic, antibacterial, MOE docking, thiazolopyrimidine

Procedia PDF Downloads 431

Authors: Kasra Khorsand-Kazemi, Bianca Vizcaino, Mandeep Chhajer Jain, Maryam Moradpour

Abstract:

This work presents an approach to characterize a non- contact microwave sensor using waveguides for different standard liquids such as ethanol, methanol and 2-propanol (Isopropyl Alcohol). Wideband waveguides operating between 12.4GHz to 18 GHz form the core of the sensing structure. Waveguides are sensitive to changes in conductivity of the sample under test (SUT), making them an ideal tool to characterize different polar liquids. As conductivity of the sample under test increase, the loss tangent of the material increase, thereby decreasing the S21 (dB) response of the waveguide. Among all the standard liquids measured, methanol exhibits the highest conductivity and 2-Propanol exhibits the lowest. The cutoff frequency measured for ethanol, 2-propanol, and methanol are 10.28 GHz, 10.32 GHz, and 10.38 GHz respectively. The measured results can be correlated with the loss tangent results of the standard liquid measured using the dielectric probe. This conclusively enables us to characterize different liquids using waveguides expanding the potential future applications in domains ranging from water quality management to bio-medical, chemistry and agriculture.

Keywords: Waveguides, , Microwave sensors, , Standard liquids characterization, Non-contact sensing

Procedia PDF Downloads 109

Authors: Somayeh Khanjani, Hamideh Abolghasemi, Hadi Shirzad, Samaneh Nabavi

Abstract:

At world market can be currently encountered a wide range of gemological objects that are incorrectly declared, treated, or it concerns completely different materials that try to copy precious objects more or less successfully. Counterfeiting of precious commodities is a problem faced by governments in most countries. Police have seized many counterfeit coins that looked like the real coins and because the feeling to the touch and the weight were very similar to those of real coins. Most people were fooled and believed that the counterfeit coins were real ones. These counterfeit coins may have been made by big criminal organizations. To elucidate the manufacturing process, not only the quantitative analysis of the coins but also the comparison of their morphological characteristics was necessary. Several modern techniques have been applied to prevent counterfeiting of coins. The objective of this study was to demonstrate the potential of X-ray Fluorescence (XRF) technique and the other analytical techniques for example SEM/EDX/WDX, FT-IR/ATR and Raman Spectroscopy. Using four elements (Cu, Ag, Au and Zn) and obtaining XRF for several samples, they could be discriminated. XRF technique and SEM/EDX/WDX are used for study of chemical composition. XRF analyzers provide a fast, accurate, nondestructive method to test the purity and chemistry of all precious metals. XRF is a very promising technique for rapid and non destructive counterfeit coins identification in forensic science.

Keywords: counterfeit coins, X-ray fluorescence, forensic, FT-IR

Procedia PDF Downloads 463

Authors: Randy Price, Harbir Antil, Rainald Löhner, Fumiya Togashi

Abstract:

Chemically reacting flows are common in engineering applications such as hypersonic flow, combustion, explosions, manufacturing process, and environmental assessments. The number of reactions in combustion simulations can exceed 100, making a large number of flow and combustion problems beyond the capabilities of current supercomputers. Motivated by this, deep neural networks (DNNs) will be introduced with the goal of eventually replacing the existing chemistry software packages with DNNs. The DNNs used in this paper are motivated by the Residual Neural Network (ResNet) architecture. In the continuum limit, ResNets become an optimization problem constrained by an ODE. Such a feature allows the use of ODE control techniques to enhance the DNNs. In this work, DNNs are constructed, which update the species un at the nᵗʰ timestep to uⁿ⁺¹ at the n+1ᵗʰ timestep. Parallel DNNs are trained for each species, taking in uⁿ as input and outputting one component of uⁿ⁺¹. These DNNs are applied to multiple species and reactions common in chemically reacting flows such as H₂-O₂ reactions. Experimental results show that the DNNs are able to accurately replicate the dynamics in various situations and in the presence of errors.

Keywords: chemical reacting flows, computational fluid dynamics, ODEs, residual neural networks, ResNets

Procedia PDF Downloads 90

Authors: Sweta Iyer, Nemeshwaree Behary, Vincent Nierstrasz

Abstract:

Various organisms involve bioluminescence for their particular biological function. The bio-based molecules responsible for bioluminescence vary from one species to another, research has been done to identify the chemistry and different mechanisms involved in light production in living organisms. The light emitting chemical systems such as firefly and bacterial luminous mostly involves enzyme-catalyzed reactions and is widely used for ATP measurement, bioluminescence imaging, environmental biosensors etc. Our strategy is to design bioluminescent textiles using such bioluminescent systems. Hence, a detailed literature work was carried out to study on how to mimic bioluminescence effect seen in nature. Reaction mechanisms in various bioluminescent living organisms were studied and the components or molecules responsible for luminescence were identified. However, the challenge is to obtain the same effect on textiles by immobilizing enzymes responsible for light creation. Another challenge is also to regenerate substrates involved in the reaction system to create a longer lasting illumination in bioluminescent textiles. Natural film-forming polymers were used to immobilize the reactive components including enzymes on textile materials to design a biomimetic luminescent textile.

Keywords: bioluminescence, biomimetic, immobilize, luminescent textile

Procedia PDF Downloads 230

Authors: Prajakta Katti, Suryasarathi Bose, S. Kumar

Abstract:

In this work, carboxyl functionalized multiwall carbon nanotubes (a-MWNTs) covalently grafted with hydroxylated functionalized poly (ether ether ketone), HPEEK, which is miscible with the pre-polymer (epoxy) through the esterification reaction. The functionalized MWNTs were systematically characterized using spectroscopic techniques. The epoxy composites containing a-MWNTs and HPEEK grafted multiwall carbon nanotubes (HPEEK-g-MWNTs) were formulated using mechanical stirring coupled with a bath sonicator to improve the dispersion property of the nanoparticles and were subsequently cured at 80 ̊C and post cured at 180 ̊C. With the addition of 0.5 wt% of HPEEK-g-MWNTs, an impressive 44% enhancement in the storage modulus, 22% increase in tensile strength and 38% increase in fracture toughness was observed with respect to neat epoxy. In addition to these mechanical properties, the epoxy composites displayed significant enhancement in the hardness without reducing thermal stability. These improved properties were attributed to the tailored interface between HPEEK-MWNTs and epoxy matrix.

Keywords: epoxy, MWNTs, HPEEK-g-MWNTs, tensile properties, nanoindentation, fracture toughness

Procedia PDF Downloads 279

Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

Abstract:

Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

Procedia PDF Downloads 348

Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

Abstract:

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: dyes removal, binding free energies, quantum calculation, docking

Procedia PDF Downloads 122

Authors: Princess Stephanie P. Llanos, Rinlee Butch M. Cervera

Abstract:

Lithium iron phosphate (LiFePO4) is a potential cathode material for lithium-ion batteries due to its promising characteristics. In this study, carbon-coated nanograined LiFePO4 is synthesized via wet chemistry method at a low temperature of 400 °C and investigated its performance as a cathode in Lithium battery. The X-ray diffraction pattern of the synthesized samples can be indexed to an orthorhombic LiFePO4 structure. Agglomerated particles that range from 200 nm to 300 nm are observed from scanning electron microscopy images. Transmission electron microscopy images confirm the crystalline structure of LiFePO4 and coating of amorphous carbon layer. Elemental mapping using Energy dispersive spectroscopy analysis revealed the homogeneous dispersion of Fe, P, O, and C elements. On the other hand, the electrochemical performances of the synthesized cathodes were investigated using cyclic voltammetry, galvanostatic charge/discharge tests with different C-rates, and cycling performances. Galvanostatic charge and discharge measurements revealed that the sample sintered at 400 °C for 3 hours with carbon coating demonstrated the highest capacity among the samples which reaches up to 160 mAhg⁻¹ at 0.1C rate.

Keywords: cathode, charge-discharge, electrochemical, lithium batteries

Procedia PDF Downloads 292

Authors: Abdelhadi Adam Salih Denei

Abstract:

Silver nanoparticles (AgNPs) have been used in cancer therapy, and the area of nanomedicine has made unheard-of strides in recent years. A thorough summary of the development and assessment of AgNPs for their possible use in the fight against cancer is the goal of this review. Targeted delivery methods have been designed to optimise therapeutic efficacy by using AgNPs' distinct physicochemical features, such as their size, shape, and surface chemistry. Firstly, the study provides an overview of the several synthesis routes—both chemical and green—that are used to create AgNPs. Natural extracts and biomolecules are used in green synthesis techniques, which are becoming more and more popular since they are biocompatible and environmentally benign. It is next described how synthesis factors affect the physicochemical properties of AgNPs, emphasising how crucial it is to modify these parameters for particular therapeutic uses. An extensive analysis is conducted on the anticancer potential of AgNPs, emphasising their capacity to trigger apoptosis, impede angiogenesis, and alter cellular signalling pathways. The analysis also investigates the potential benefits of combining AgNPs with currently used cancer treatment techniques, including radiation and chemotherapy. AgNPs' safety profile for use in clinical settings is clarified by a comprehensive evaluation of their cytotoxicity and biocompatibility.

Keywords: silver nanoparticles, cancer, nanocarrier system, targeted delivery

Procedia PDF Downloads 30

Authors: Ramandeep Kaur, Ashok Kumar Malik

Abstract:

Fabric Phase Sorptive Extraction (FPSE) combined with Gas chromatography Mass Spectrometry (GCMS) has been developed for the determination of nineteen organochlorine pesticides in various aqueous samples. The method consolidates the features of sol-gel derived microextraction sorbents with rich surface chemistry of cellulose fabric substrate which could directly extract sample from complex sample matrices and incredibly improve the operation with decreased pretreatment time. Some vital parameters such as kind and volume of extraction solvent and extraction time were examinedand optimized. Calibration curves were obtained in the concentration range 0.5-500 ng/mL. Under the optimum conditions, the limits of detection (LODs) were in the range 0.033 ng/mL to 0.136 ng/mL. The relative standard deviations (RSDs) for extraction of 10 ng/mL 0f OCPs were less than 10%. The developed method has been applied for the quantification of these compounds in aqueous and fruit juice samples. The results obtained proved the present method to be rapid and feasible for the determination of organochlorine pesticides in aqueous samples.

Keywords: fabric phase sorptive extraction, gas chromatography-mass spectrometry, organochlorine pesticides, sample pretreatment

Procedia PDF Downloads 455

Authors: A. Achour L. Chekour, A. Mekroud

Abstract:

Tribology, the science of lubrication, friction and wear, plays an important role in science "crossroads" initiated by the recent developments in the industry. Its multidisciplinary nature reinforces its scientific interest. It covers all the sciences that deal with the contact between two solids loaded and relative motion. It is thus one of the many intersections more clearly established disciplines such as solid mechanics and the fluids, rheological, thermal, materials science and chemistry. As for his experimental approach, it is based on the physical and processing signals and images. The optimization of operating conditions by cutting tool must contribute significantly to the development and productivity of advanced automation of machining techniques because their implementation requires sufficient knowledge of how the process and in particular the evolution of tool wear. In addition, technological advances have developed the use of very hard materials, refractory difficult machinability, requiring highly resistant materials tools. In this study, we present the behavior wear a machining tool during the roughing operation according to the cutting parameters. The interpretation of the experimental results is based mainly on observations and analyzes of sharp edges e tool using the latest techniques: scanning electron microscopy (SEM) and optical rugosimetry laser beam.

Keywords: friction, wear, tool, cutting

Procedia PDF Downloads 307

Authors: M.Ayazi, N. Golshan Ebrahimi

Abstract:

The development of antibacterial surface has devoted extensive researches and important field due to the growing antimicrobial resistance strains. The superhydrophobic surface has raised attention because of reducing bacteria adhesion in the absence of antibiotic agents. Evaluating the current development antibacterial surface has to be investigating to consider the potential of applying superhydrophobic surface to reduce bacterial adhesion or role of patterned surfaces on it. In this study, we present different samples with bio-inspired hierarchical and microstructures to consider their ability in reducing bacterial adhesion. The structures have inspired from rice-like pattern and lotus-leaf that developed on the polydimethylsiloxane (PDMS) and polypropylene (PP). The results of the attachment behaviors have considered on two bacteria strains of gram-negative Escherichia coli (E. coli) bacteria and gram-positive Staphylococcus aureus (S. aureus). The reduction of bacteria adhesion on these roughness surfaces demonstrated the effectiveness of rinsing ability on removing bacterial cells on structured plastic surfaces. Results have also offered the important role of bacterial species, material chemistry and hierarchical structure to prevent bacterial adhesion.

Keywords: hierarchical structure, self-cleaning, lotus-effect, bactericidal

Procedia PDF Downloads 113

Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić, Stela Jokić

Abstract:

The complexes of transition metals with various organic ligands have been extensively studied as models of some important pharmaceutical molecules. It was found that biological properties of different substituted organic molecules are improved when they are complexed by different metals. Therefore, it is of great importance for the development of coordination chemistry to explore the assembly of functional organic ligands with metal ion and to investigate the relationship between the structure and property. In the present work, we have bioassayed the antibacterial potency of benzimidazoles and their metal salts (Cu or Zn) against yeast Sarcina lutea. In order to validate our in vitro study, we performed in silico studies using molecular docking software. The investigated compounds and their metal complexes (Cu, Zn) showed good to moderate inhibitory activity against Sarcina lutea. In silico docking studies of the synthesized compounds suggested that complexed benzimidazoles have a greater binding affinity and improved antibacterial activity in comparison with non-complexed ligands. These results are part of the CMST COST Action No. 1105 "Functional metal complexes that bind to biomolecules".

Keywords: organometallic complexes, benzimidazoles, chemometric design, Sarcina lutea

Procedia PDF Downloads 308

Authors: M. Isabel Santos, Ana Breda, Ana Margarida Almeida

Abstract:

Research on academic abilities of individuals with autism spectrum disorder (ASD) underlines the importance of mathematics interventions. Yet the proposal of digital applications for children and youth with ASD continues to attract little attention, namely, regarding the development of mathematical reasoning, being the use of the digital technologies an area of great interest for individuals with this disorder and its use is certainly a facilitative strategy in the development of their mathematical abilities. The use of digital technologies can be an effective way to create innovative learning opportunities to these students and to develop creative, personalized and constructive environments, where they can develop differentiated abilities. The children with ASD often respond well to learning activities involving information presented visually. In this context, we present the digital Learning Environment on Mathematics for Autistic children (LEMA) that was a research project conducive to a PhD in Multimedia in Education and was developed by the Thematic Line Geometrix, located in the Department of Mathematics, in a collaboration effort with DigiMedia Research Center, of the Department of Communication and Art (University of Aveiro, Portugal). LEMA is a digital mathematical learning environment which activities are dynamically adapted to the user’s profile, towards the development of mathematical abilities of children aged 6–12 years diagnosed with ASD. LEMA has already been evaluated with end-users (both students and teacher’s experts) and based on the analysis of the collected data readjustments were made, enabling the continuous improvement of the prototype, namely considering the integration of universal design for learning (UDL) approaches, which are of most importance in ASD, due to its heterogeneity. The learning strategies incorporated in LEMA are: (i) provide options to custom choice of math activities, according to user’s profile; (ii) integrates simple interfaces with few elements, presenting only the features and content needed for the ongoing task; (iii) uses a simple visual and textual language; (iv) uses of different types of feedbacks (auditory, visual, positive/negative reinforcement, hints with helpful instructions including math concept definitions, solved math activities using split and easier tasks and, finally, the use of videos/animations that show a solution to the proposed activity); (v) provides information in multiple representation, such as text, video, audio and image for better content and vocabulary understanding in order to stimulate, motivate and engage users to mathematical learning, also helping users to focus on content; (vi) avoids using elements that distract or interfere with focus and attention; (vii) provides clear instructions and orientation about tasks to ease the user understanding of the content and the content language, in order to stimulate, motivate and engage the user; and (viii) uses buttons, familiarly icons and contrast between font and background. Since these children may experience little sensory tolerance and may have an impaired motor skill, besides the user to have the possibility to interact with LEMA through the mouse (point and click with a single button), the user has the possibility to interact with LEMA through Kinect device (using simple gesture moves).

Keywords: autism spectrum disorder, digital technologies, inclusion, mathematical abilities, mathematical learning activities

Procedia PDF Downloads 93

Authors: Anupama Sekhar, Preeti Saryan, Vinita Gowda

Abstract:

Plants, due to their sedentary lifestyle, have evolved mechanisms to synthesize a huge diversity of complex, specialized chemical metabolites, a majority of them being volatile organic compounds (VOCs). These VOCs are heavily involved in their biotic and abiotic interactions. Since chemical composition could be under the same selection processes as other morphological characters, we test if VOCs can be used to taxonomically distinguish species in the well-studied, fragrant ginger genus -Hedychium (Zingiberaceae). We propose that variations in the volatile profiles are suggestive of adaptation to divergent environments, and their presence could be explained by either phylogenetic conservatism or ecological factors. In this study, we investigate the volatile chemistry within Hedychium, which is endemic to Asian palaeotropics. We used an unsupervised clustering approach which clearly distinguished most taxa, and we used ancestral state reconstruction to estimate phylogenetic signals and chemical trait evolution in the genus. We propose that taxonomically, the chemical composition could aid in species identification, especially in species complexes where taxa are not morphologically distinguishable, and extensive, targeted chemical libraries will help in this effort.

Keywords: chemotaxonomy, dynamic headspace sampling, floral fragrance, floral volatile evolution, gingers, Hedychium

Procedia PDF Downloads 60

Authors: S. A. Abdellatef, A. Taniguchi, Namiki, Tsukuba, Ibaraki

Abstract:

The alterations in the physicochemical characteristics of bio-materials are renowned for their impact in cellular behaviors. Surface chemistry and substratum topography are separately considered as mutable characteristics with deep impact on the overall cell behaviors. In our recent work, we examined the manipulation of the physical cues on hepatic cellular behaviors. We have proven that the geometrical or dimensional characteristics of nano features are essential for the optimum hepatocellular functions. While here, the collective impact of both physical and chemical cues on hepatocellular behaviors was investigated. On which RGD peptide was immobilized on a TiO2 nano pattern that imitates the hierarchically extend collagen nano fibrillar structures. The hepatocytes morphological and functional changes induced by simultaneously combining the diversified cues were investigated. TiO2 substrates that integrate nano topography with the adhesive peptide motif (RGD) had showed an increase in the hepatocellular functionality to the maximum extent. While a significant enhancement in expression of these liver specific markers on RGD coated surfaces were observed compared to uncoated substrates regardless of topography. Consequently in depth understanding of the relationship between various kind of cues and hepatocytes behaviors would be a paving step in the application of tissue engineering and bio reactor technology.

Keywords: biomaterial, tiO2, hepG2, RGD

Procedia PDF Downloads 367

Authors: Amarjyoti Das Mahapatra, Umesh Kumar, Bhaskar Datta

Abstract:

A pseudo peptide can mimic the biological or structural properties of natural peptides. They have become an increasing attention in medicinal chemistry because of their interesting advantages like more bioavailability and less biodegradation than compare to the physiologically active native peptides which increase their therapeutic applications. Many biologically active compounds contain urea as functional groups, and they have improved pharmacokinetic properties because of their bioavailability and metabolic stability. Recently we have reported a single-step synthesis of sulfonyl urea and sulfonyltriuret from sulfonyl chloride and sodium cyanate. But the yield of sulfonyltriuret was less around 40-60% because of the formation of other products like sulfonamide and sulfonylureas. In the present work, we mainly focused on the selective synthesis of sulfonyltriuret using tetrabutylammonium cyanate and sulfonyl chloride. More precisely, we are interested in the controlled synthesis of oligomeric urea mainly sulfonyltriuret as a new class of pseudo peptide and their application as protease modulators. The distinctive architecture of these molecules in the form of their pseudo-peptide backbone offers promise as a potential pharmacophore. The synthesized molecules have been screened on trypsin enzyme, and we observed that these molecules are the efficient modulator of trypsin enzyme.

Keywords: pseudo peptide, pharmacophore, sulfonyltriuret, trypsin

Procedia PDF Downloads 140

Authors: H. Vahdani

Abstract:

By the adsorption of polar compounds and/or the deposition of organic material, the wettability of originally water-wet reservoir rock can be altered. The degree of alteration is determined by the interaction of the oil constituents, the mineral surface, and the brine chemistry. Recently improving oil recovery by tuning wettability alteration is believed as a new recovery method. Various researchers have demonstrated that low salt water injection has a significant impact on oil recovery. It has been shown, for instance, that additional oil can be produced from reservoir rock by managing the injection water. Large wettability sensitivity has been observed, indicating that the oil/water capillary pressure profiles play a major role during low saline water injection simulation. Although the exact physics on how this alteration occurs is still a research topic; however, it has been reported that some of its effect can be captured by a relative permeability shift from an oil-wet system to a water-wet system. Modeling of low salt water injection mainly is based on the theory of wettability alteration and is hence strongly dependent on the wettability of the reservoir. In this article, combination of different wettabilities has been simulated and it is observed that the highest recoveries were from the cases were the reservoir initially was water-wet, and the lowest recoveries was from the cases were the reservoir initially was considered oil-wet. However for the cases where the reservoir initially was oil-wet, the effect of low-salinity waterflooding was the largest.

Keywords: low salt water injection, wettability alteration, modelling, relative permeability

Procedia PDF Downloads 464

Authors: Yasemin Seki, Aysun Akşit

Abstract:

The goal of this research is to modify the surface characterization of jute yarns with different chemical agents to improve the compatibility with a non-polar polymer, polypropylene, when used as reinforcement. A literature review provided no knowledge on surface treatment of jute fibers with sodium perborate trihydrate. This study also aims to compare the efficiency of sodium perborate trihydrate on jute fiber treatment with other commonly used chemical agents. Accordingly, jute yarns were treated with 0.02% potassium dichromate (PD), potassium permanganate (PM) and sodium perborate trihydrate (SP) aqueous solutions in order to enhance interfacial compatibility with polypropylene in this study. The effect of treatments on surface topography, surface chemistry and interfacial shear strength of jute yarns with polypropylene were investigated. XPS results revealed that surface treatments enhanced surface hydrophobicity by increasing C/O ratios of fiber surface. Surface roughness values increased with the treatments. The highest interfacial adhesion with polypropylene was achieved after SP treatment by providing the highest surface roughness values and hydrophobic character of jute fiber.

Keywords: jute, chemical modification, sodium perborate, polypropylene

Procedia PDF Downloads 482

Authors: Jana Tchekalarova, Stela Georgieva, Petia Peneva, Petar Todorov

Abstract:

In the present study, a series of bioconjugates of N-modified hemorphine analogs containing second pharmacophore cinnamic acids (CA) or caffeic acid (KA) were synthesized by a traditional solid-phase Fmoc chemistry method for peptide synthesis. Electrochemical and fluorometric analysis and in vivo anticonvulsant activity in mice were conducted on the compounds. The three CA (H4-CA, H5-CA, and H7-CA) and three KA (H4-KA, H5-KA, and H7-KA)-conjugated hemorphine derivatives showed dose-dependent anticonvulsant activity in the maximal electroshock test (MES) in mice. The KA-conjugated H5-KA derivate was the only compound that suppressed clonic seizures at the lowest dose of 0.5 µg/mouse in the scPTZ test. The activity against the psychomotor seizures in the 6-Hz test was detected only for the H4-CA (0.5 µg) and H4-KA (0.5 µg and 1 µg), respectively. The peptide derivates did not exhibit neurotoxicity in the rotarod test. Our findings suggest that conjugated CA and KA hemorphine peptides can be used as a background for developing hemorphin-related analogs with anticonvulsant activity. Acknowledgments: This study is funded by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project № BG-RRP-2.004-0002, "BiOrgaMCT".

Keywords: hemorphins, SPSS, caffeic/cinnamic acid, anticonvulsant activity, electrochemistry, fluorimetry

Procedia PDF Downloads 125

Authors: Ariesny Vera, Rodrigo Montecinos

Abstract:

The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

Procedia PDF Downloads 45

Authors: Brian J. Graham, Ronald T. Raines

Abstract:

The presence of a nearly vacant p orbital on boron endows boronic acids with unique abilities as a catalyst and ligand. An organocatalytic process has been developed for the conversion of biomass-derived sugars to 5-hydroxymethylfurfural, which is a platform chemical. Specifically, 2-carboxyphenylboronic acid (2-CPBA) has been shown to be an optimal catalyst for this process, promoting the desired transformation in the absence of metals. The attributes of 2-CPBA as a catalyst led to additional investigations of its structure and reactivity. 2-CPBA was found to exist as a cyclized benzoxaborolone adduct rather than a free carboxylic acid. This cyclization has profound consequences for the oxidative stability of the boronic acid. Stereoelectronic effects within the oxaborolone ring destabilize the oxidation transition state by reducing electron donation from the cyclic oxygen to the developing p orbital on boron. That leads to a 10,000-fold increase in oxidative stability while maintaining the normal reactivity of boronic acids toward diols (e.g., carbohydrates) and nucleophiles in proteins while also presenting numerous hydrogen-bond accepting and donating groups. Thus, benzoxaborolones are useful in catalysis, chemical biology, medicinal chemistry, and allied fields.

Keywords: bioisosteres, boronic acid, catalysis, oxidative stability, pharmacophore, stereoelectronic effects

Procedia PDF Downloads 156

Authors: Jenaidullah Batur, Sebghatullah Mudaber

Abstract:

Currently, there is a list of catalysts that can reduce CO₂ to valuable chemicals and fuels, among them metal oxides such as TiO₂, known as promising photocatalysts to produce hydrogen and CO unless they are at an earlier age and still need to promote activity to able for produce fabricated values. Herein, in this work, we provided a novel, facile and eco-friendly synthesis strategy to synthesize more effective TiO₂-organic composite materials to selectively reduce CO₂ to CO. In this experiment, commercial nanocrystalline TiO₂ and saccharin with Li (LiBr, LiCl) were synthesized using the facile physical grinding in the motel pestle for 10 minutes, then added 10 mL of deionized water (18.2 megaohms) on the 300mg composite catalyst before samples moving for hydrothermal heating for 24 hours at 80 C in the oven. Compared with nanosized TiO₂, the new TiO₂-Sac-Li indeed displays a high CO generation rate of 70.83 μmol/g/h, which is 7 times higher than TiO₂, which shows enhancement in CO₂ reduction and an apparent improvement in charge carrier dynamic. The CO₂ reduction process at the gas-solid interface on TiO₂-Sac-Li composite semiconductors is investigated by functional calculations and several characterization methods. The results indicate that CO₂ can be easily activated by the TiO₂-Sac-Li atoms on the surface. This work innovatively investigates CO₂ reduction in novel composite materials and helps to broaden the applications of composite materials semiconductors.

Keywords: green chemistry, green synthesis, TiO₂, photocatalyst

Procedia PDF Downloads 49

Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

Abstract:

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

Procedia PDF Downloads 16

Authors: Jana Tchekalarova, Stela Georgieva, Petia Peneva, Petar Todorov

Abstract:

In the present study, a series of bioconjugates of N-modified hemorphine analogs containing second pharmacophore cinnamic acids (CA) or caffeic (KA) were synthesized by a traditional solid-phase Fmoc chemistry method for peptide synthesis. Electrochemical and fluorimetrical analysis and in vivo anticonvulsant activity in mice were conducted on the compounds. The three CA acids (H4-CA, H5-CA, and H7-CA) and three KA acids (H4-KA, H5-KA, and H7-KA)-conjugated hemorphine derivatives showed dose-dependent anticonvulsant activity in the maximal electroshock test (MES) in mice. The KA-conjugated H5-KA derivate was the only compound that suppressed clonic seizures at the lowest dose of 0.5 µg/mouse in the scPTZ test. The activity against the psychomotor seizures in the 6-Hz test was detected only for the H4-CA (0.5 µg) and H4-KA (0.5 µg and 1 µg), respectively. The peptide derivates did not exhibit neurotoxicity in the rotarod test. Our findings suggest that conjugated CA and KA hemorphine peptides can be used as a background for developing hemorphin-related analogs with anticonvulsant activity. Acknowledgements: This study is funded by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project № BG-RRP-2.004-0002, "BiOrgaMCT".

Keywords: hemorphins, caffeic/cinnamic acid, anticonvulsant activity, electrochemistry, fluorimetry

Procedia PDF Downloads 66

Authors: Fikile Xaki, Zendy Magayiyana

Abstract:

The increasing population and urbanization, with the demand for land and development, has had adverse impacts on wetland areas which has resulted in changing the hydrology and water chemistry of wetlands, affecting the water supply and water quality in urban areas like the Highland View, a residential area in Mbizana, South Africa. The settlement development in Highland View has led to wetland degradation due to land uses like agriculture and conversion of wetland for settlement development. Interviews with the local community were conducted to show how settlement development on wetland affects them. The results indicated that the environmental rights of people as according to Section 24 of the South African Constitution are compromised, and sustainable development was not put into consideration during development. With the results from the survey - through questionnaires for the Mbizana Local Municipality and the community, it was clear that the community needs education and capacity building on wetland management and conservation. Geographic Information Systems (GIS) was used to map physical properties of the Highland View wetland and houses built on the wetland. With all the information gathered from the research, it was clear that local municipality, together with hydrologists, needs to develop an environmental management framework to protect the wetlands.

Keywords: sustainable development, wetlands, human settlement, water

Procedia PDF Downloads 288

Authors: Margareta Rahayuningsih, Siti Alimah, Novita Hermayani, Misbahul Munir

Abstract:

Wreathed Hornbill (Rhycticeros undulatus) was a protected bird that we can found in Mount Ungaran. It is known that the bird have been breeding and nesting on the mountain. The objective of the research was to analysis the materials composition of the Wreathed Hornbill nest wall plaster. The study was carried out in Curug Lawe and Gunung Gentong, Mount Ungaran Central Java. Nest wall plaster samples were collected from nest cavities were used by hornbill but after they left from the nest. The nest tree species on Gunung Gentong was Syzygium antisepticum and Syzigium glabratum on Curug Lawe. Materials analysis used proximate analysis and have been done on Chemistry Laboratory of Semarang State University. The result of proximate analysis showed that the material composition of nest wall plaster such as water, proteins. lipid, carbohydrate, and ash between Curug Lawe and Gunung Gentong was different. Except Carbohidrate, the highest componen showed in the nest wall plaster on Gunung Gentong.

Keywords: Mount Ungaran, nest cover entrance, Rhyticeros undulatus, proximate analysis

Procedia PDF Downloads 222

Authors: Nazar Hussain, Debaraj Mukherjee

Abstract:

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

Procedia PDF Downloads 229