Search results for: low molecular weight peptide

Authors: S. Kumchoo

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The result of suggestion for low energy diet (1,000-1,200 kcal) in obese women to the effect on body weight, waist circumference and body mass index (BMI) in this experiment. Quisi experimental research was used for this study and it is a One-group pretest-posttest designs measurement method. The aim of this study was body weight, waist circumference and body mass index (BMI) reduction by using low energy diet (1,000-1,200 kcal) in obese women, the result found that in 15 of obese women that contained their body mass index (BMI) ≥ 30, after they obtained low energy diet (1,000-1,200 kcal) within 2 weeks. The data were collected before and after of testing the results showed that the average of body weight decrease 3.4 kilogram, waist circumference value decrease 6.1 centimeter and the body mass index (BMI) decrease 1.3 kg.m2 from their previous body weight, waist circumference and body mass index (BMI) before experiment started. After this study, the volunteers got healthy and they can choose or select some food for themselves. For this study, the research can be improved for data development for forward study in the future.

Keywords: body weight, waist circumference, BMI, low energy diet

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Authors: C. Juntarasaid, T. Pulngern, S. Chucheepsakul

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A formulation of postbuckling analysis of end supported rods under self-weight has been presented by the variational method. The variational formulation involving the strain energy due to bending and the potential energy of the self-weight, are expressed in terms of the intrinsic coordinates. The variational formulation is accomplished by introducing the Lagrange multiplier technique to impose the boundary conditions. The finite element method is used to derive a system of nonlinear equations resulting from the stationary of the total potential energy and then Newton-Raphson iterative procedure is applied to solve this system of equations. The numerical results demonstrate the postbluckled configurations of end supported rods under self-weight. This finite element method based on variational formulation expressed in term of intrinsic coordinate is highly recommended for postbuckling analysis of end-supported rods under self-weight.

Keywords: postbuckling, finite element method, variational method, intrinsic coordinate

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Authors: Cristina Lavilla, Andreas Heise

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The synthesis of sequence-controlled polymers has received increasing attention in the last years. Well-defined polyacrylates, polyacrylamides and styrene-maleimide copolymers have been synthesized by sequential or kinetic addition of comonomers. However this approach has not yet been introduced to the synthesis of polypeptides, which are in fact polymers developed by nature in a sequence-controlled way. Polypeptides are natural materials that possess the ability to self-assemble into complex and highly ordered structures. Their folding and properties arise from precisely controlled sequences and compositions in their constituent amino acid monomers. So far, solid-phase peptide synthesis is the only technique that allows preparing short peptide sequences with excellent sequence control, but also requires extensive protection/deprotection steps and it is a difficult technique to scale-up. A new strategy towards sequence control in the synthesis of polypeptides is introduced, based on the sequential addition of α-amino acid-N-carboxyanhydrides (NCAs). The living ring-opening process is conducted to full conversion and no purification or deprotection is needed before addition of a new amino acid. The length of every block is predefined by the NCA:initiator ratio in every step. This method yields polypeptides with a specific sequence and controlled molecular weights. A series of polypeptides with varying block sequences have been synthesized with the aim to identify structure-property relationships. All of them are able to adopt secondary structures similar to natural polypeptides, and display properties in the solid state and in solution that are characteristic of the primary structure. By design the prepared polypeptides allow selective modification of individual block sequences, which has been exploited to introduce functionalities in defined positions along the polypeptide chain. Poly(ethylene glycol)(PEG) was the functionality chosen, as it is known to favor hydrophilicity and also yield thermoresponsive materials. After PEGylation, hydrophilicity of the polypeptides is enhanced, and their thermal response in H2O has been studied. Noteworthy differences in the behavior of the polypeptides having different sequences have been found. Circular dichroism measurements confirmed that the α-helical conformation is stable over the examined temperature range (5-90 °C). It is concluded that PEG units are the main responsible of the changes in H-bonding interactions with H2O upon variation of temperature, and the position of these functional units along the backbone is a factor of utmost importance in the resulting properties of the α-helical polypeptides.

Keywords: α-amino acid N-carboxyanhydrides, multiblock copolymers, poly(ethylene glycol), polypeptides, ring-opening polymerization, sequence control

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Authors: Anna Zimoch-Korzycka, Dominika Kulig, Andrzej Jarmoluk

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The aim of this study was to obtain chitooligosaccharides from chitosan with better functional properties using three different enzyme preparations and compare the products of enzymatic hydrolysis. Commercially available cellulase (CL), xylanase (X) and chitosanase (CS) preparations were used to investigate hydrolytic activity on chitosan (CH) with low molecular weight and DD of 75-85%. It has been reported that CL and X have side activities of other enzymes, such as β-glucanase or β-glucosidase. CS enzyme has a foreign activity of chitinase. Each preparation was used in 1000 U of activity and in the same reaction conditions. The degree of deacetylation and molecular weight of chitosan were specified using titration and viscometric methods, respectively. The hydrolytic activity of enzymes preparations on chitosan was monitored by dynamic viscosity measurement. After 4 h reaction with stirring, solutions were filtered and chitosan oligomers were isolated by methanol solution into two fractions: precipitate (A) and supernatant (B). A Fourier-transform infrared spectroscopy was used to characterize the structural changes of chitosan oligomers fractions and initial chitosan. Furthermore, the solubility of lyophilized hydrolytic mixture (C) and two chitooligomers fractions (A, B) of each enzyme hydrolysis was assayed. The antioxidant activity of chitosan oligomers was evaluated as DPPH free radical scavenging activity. The dynamic viscosity measured after addition of enzymes preparation to the chitosan solution decreased dramatically over time in the sample with X in comparison to solution without the enzyme. For mixtures with CL and CS, lower viscosities were also recorded but not as low as the ones with X. A and B fractions were characterized by the most similar viscosity obtained by the xylanase hydrolysis and were 15 mPas and 9 mPas, respectively. Structural changes of chitosan oligomers A, B, C and their differences related with various enzyme preparations used were confirmed. Water solubility of A fractions was not possible to filter and the result was not recorded. Solubility of supernatants was approximately 95% and was higher than hydrolytic mixture. It was observed that the DPPH radical scavenging effect of A, B, C samples is the highest for X products and was approximately 13, 17, 19% respectively. In summary, a mixture of chitooligomers may be useful for the design of edible protective coatings due to the improved biophysical properties.

Keywords: cellulase, xylanase, chitosanase, chitosan, chitooligosaccharides

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Authors: Anett Nagy, Anna Maria Beke, Rozsa Graf, Magda Kalmar

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Premature birth involves developmental risks – the earlier the baby is born and the lower its birth weight, the higher the risks. The developmental outcomes for immature, low birth weight infants are hard to predict. Our aim is to identify the factors influencing infant and preschool-age development in very low birth weight (VLBW) and extremely low birth weight (ELBW) preterms. Sixty-one subjects participated in our longitudinal study, which consisted of thirty VLBW and thirty-one ELBW children. The psychomotor development of the infants was assessed using the Brunet-Lezine Developmental Scale at the corrected ages of one and two years; then at three years of age, they were tested with the WPPSI-IV IQ test. Birth weight, gestational age, perinatal complications, gender, and maternal education, were added to the data analysis as independent variables. According to our assessments, our subjects as a group scored in the average range in each subscale of the Brunet-Lezine Developmental Scale. The scores were the lowest in language at both measurement points. The children’s performances improved between one and two years of age, particularly in the domain of coordination. At three years of age the mean IQ test results, although still in the average range, were near the low end of it in each index. The ELBW preterms performed significantly poorer in Perceptual Reasoning Index. The developmental level at two years better predicted the IQ than that at one year. None of the measures distinguished the genders.

Keywords: preterm, extremely low birth-weight, perinatal complication, psychomotor development, intelligence, follow-up

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Authors: Tariq Ahmad Dar, Moinuddin, M. Masroor A. Khan

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There is considerable need in enhancing the content and yield of active constituents of medicinal plants keeping in view their massive demand worldwide. Different strategies have been employed to enhance the active constituents of medicinal plants and the use of phytohormones has been proved effective in this regard. Gamma-irradiated Sodium alginate (ISA) is known to elicit an array of plant defense responses and biological activities in plants. Considering the medicinal importance, a pot experiment was conducted to explore the effect of ISA and phosphorus on growth, yield and quality of fenugreek (Trigonella foenum-graecum L.). ISA spray treatments (0, 40, 80 and 120 mg L-1) were applied alone and in combination with 40 kg P ha-1 (P40). Crop performance was assessed in terms of plant growth characteristics, physiological attributes, seed yield and the content of seed trigonelline. Of the ten-treatments, P40 + 80 mg L−1 of ISA proved the best. The results showed that foliar spray of ISA alone or in combination with P40 augmented the plant vegetative growth, enzymatic activities, trigonelline content, trigonelline yield and economic yield of fenugreek. Application of 80 mg L−1 of ISA applied with P40 gave the best results for almost all the parameters studied compared to control or to 80 mg L−1 of ISA applied alone. This treatment increased the total content of chlorophyll, carotenoids, leaf -N, -P and -K and trigonelline compared to the control by 24.85 and 27.40%, 15 and 23.52%, 18.70 and 16.84%, 15.88 and 18.92%, 12 and 14.44%, at 60 and 90 DAS respectively. The combined application of 80 mg L−1 of ISA along with P40 resulted in the maximum increase in seed yield, trigonelline content and trigonelline yield by146, 34 and 232.41%, respectively, over the control. Gel permeation chromatography revealed the formation of low molecular weight fractions in ISA samples, containing even less than 20,000 molecular weight oligomers, which might be responsible for plant growth promotion in this study. Trigonelline content was determined by reverse phase high performance liquid chromatography (HPLC) with C-18 column.

Keywords: gamma-irradiated sodium alginate, phosphorus, gel permeation chromatography, HPLC, trigonelline content, yield

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Authors: A. Mollafilabi, A. Koocheki, P. Rezvani Moghaddam, M. Nassiri Mahalati

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In order to study the effects of corm weights and times of corm lifting saffron in different planting beds, an experiment was conducted as Factorial layout based on a Randomized Complete Block Design with three replications at the Fadak Research Center of Agricultural Research in Food Science during 2010. Treatments were two corm weights (8-10, 10 < g), two planting beds (stone wool and peat moss) and five levels of lifting time (mi-June, early July, mid-July, early August and mid-August). No. of corms were 457 corms.m-2 and for 40 days and were stored for 90 days in incubation, 85% relative humidity and 25°C temperature in the darkness. Then, saffron corms were transferred to growth chamber with 17 °C in 8 hours light and 16 hours darkness. Characteristics were number of flower, fresh weight of flower, dry weight of flower, fresh and dry weight of stigma, fresh and dry weight of style, fresh and dry weight of stigma+style and Picrocrocin, Safronal and Crocin contents of saffron were measured. Results showed that the corm weight, bed type and time of corm lifting had significant effects on economical yield of saffron such as picked flowers, dry weight of stigma and fresh weight of flowers. The highest saffron economical yield was obtained in interaction of corm weight, 10 g, peat moss and lifting time in mid-June as much as 5.2 g.m-2. This yield is 11 fold of average yield of Iranian farms. Picrocrocin, Safranal and Crocin contents was graded as excellent thread in peat moss under controlled conditions compared with ISO Standard of 203.

Keywords: corm density, dry stigma, safranal-flowering, yield saffron

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

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Kassaye Balkew Workagegn, Gunnar Klemetsdal, Hans Magnus Gjøen

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In this study, the first objective was to investigate whether non-lethal or non-invasive methods, utilizing body measurements, could be used to efficiently predict fillet weight and fillet yield for a complete diallel cross of three Nile tilapia (Oreochromis niloticus) strains collected from three Ethiopian Rift Valley lakes, Lakes Ziway, Koka and Chamo. The second objective was to estimate heritability of body weight, actual and predicted fillet traits, as well as genetic correlations between these traits. A third goal was to estimate additive, reciprocal, and heterosis effects for body weight and the various fillet traits. As in females, early sexual maturation was widespread, only 958 male fish from 81 full-sib families were used, both for the prediction of fillet traits and in genetic analysis. The prediction equations from body measurements were established by forward regression analysis, choosing models with the least predicted residual error sums of squares (PRESS). The results revealed that body measurements on live Nile tilapia is well suited to predict fillet weight but not fillet yield (R²= 0.945 and 0.209, respectively), but both models were seemingly unbiased. The genetic analyses were carried out with bivariate, multibreed models. Body weight, fillet weight, and predicted fillet weight were all estimated with a heritability ranged from 0.23 to 0.28, and with genetic correlations close to one. Contrary, fillet yield was only to a minor degree heritable (0.05), while predicted fillet yield obtained a heritability of 0.19, being a resultant of two body weight variables known to have high heritability. The latter trait was estimated with genetic correlations to body weight and fillet weight traits larger than 0.82. No significant differences among strains were found for their additive genetic, reciprocal, or heterosis effects, while total heterosis effects were estimated as positive and significant (P < 0.05). As a conclusion, prediction of prediction of fillet weight based on body measurements is possible, but not for fillet yield.

Keywords: additive, fillet traits, genetic correlation, heritability, heterosis, prediction, reciprocal

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: Madhu Gupta, Vikas Sharma, Suresh P. Vyas

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CD13 receptors are abundantly overexpressed in tumor cells as well as in neovasculature. The CD13 receptors were selected as a targeted site and polymeric nanoparticles (NPs) as a targeted delivery system. By combining these, a cyclic NGR (cNGR) peptide ligand was coupled on the terminal end of polyethylene glycol-b-poly(lactic-co-glycolic acid) (PEG-b-PLGA) and prepared the dual targeted-NPs (cNGR-PEG-PTX-NPs) to enhance the intracellular delivery of anticancer drug to tumor cells and tumor endothelial cells via ligand-receptor interaction. In-vitro cytotoxicity studies confirmed that the presence of cNGR enhanced the cytotoxic efficiency by 2.8 folds in Human Umbilical Vein Endothelial (HUVEC) cells, while cytotoxicity was improved by 2.6 folds in human fibrosarcoma (HT-1080) cells as compared to non-specific stealth NPs. Compared with other tested NPs, cNGR-PEG-PTX-NPs revealed more cytotoxicity by inducing more apoptosis and higher intracellular uptake. The tumor volume inhibition rate was 59.7% in case of cNGR-PEG-PTX-NPs that was comparatively more with other formulations, indicating that cNGR-PEG-PTX-NPs could more effectively inhibit tumor growth. As a consequence, the cNGR-PEG-PTX-NPs play a key role in enhancing tumor therapeutic efficiency for treatment of CD13 receptor specific solid tumor.

Keywords: cyclic NGR, CD13 receptor, targeted polymeric NPs, solid tumor, intracellular delivery

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Authors: Isaac Quiros-Fernandez, Angel Cid-Arregui

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Tumor-reactive T cell receptors (TCRs) are being subject of intense investigation since they offer great potential in adoptive cell therapies against cancer. However, the identification of tumor-specific TCRs has proven challenging, for instance, due to the limited expansion capacity of tumor-infiltrating T cells (TILs) and the extremely low frequencies of tumor-reactive T cells in the repertoire of patients and healthy donors. We have developed an approach for rapid identification and characterization of neoepitope-reactive TCRs from the T cell repertoire of healthy donors. CD8 T cells isolated from multiple donors are subjected to a first sorting step after staining with HLA multimers carrying the peptide of interest. The isolated cells are expanded for two weeks, after which a second sorting is performed using the same peptide-HLA multimers. The cells isolated in this way are then processed for single-cell sequencing of their TCR alpha and beta chains. Newly identified TCRs are cloned in appropriate expression vectors for functional analysis on Jurkat, NK92, and primary CD8 T cells and tumor cells expressing the appropriate antigen. We have identified TCRs specifically binding HLA-A2 presenting epitopes of tumor antigens, which are capable of inducing TCR-mediated cell activation and cytotoxicity in target cancer cell lines. This method allows the identification of tumor-reactive TCRs in about two to three weeks, starting from peripheral blood samples of readily available healthy donors.

Keywords: cancer, TCR, tumor antigens, immunotherapy

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Maryam Hashemi, Nematollah Razmi, Rasool Madani

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M. paratuberculosis is a slow growing mycobactin dependent mycobacterial species known to be the causative agent of Johne’s disease in all species of domestic ruminants worldwide. JD is characterized by gradual weight loss; decreased milk production. Excretion of the organism may occur for prolonged periods (1 to 2.5 years) before the onset of clinical disease. In recent years, researchers focus on identification a specific antigen of MAP to use in diagnosis test and preparation of effective vaccine. In this paper, for production of polyclonal antibody against proteins of Mycobacterium avium paratuberculosis cell wall a rabbit immunization at a certain time period with antigen. After immunization of the animal, blood samples were collected from the rabbit for producing enriched serum. Antibodies were purified with ion exchange chromatography. For exact measurement of interaction, western blotting test was used and as it is demonstrated in the study, sharp bands appear in nitrocellulose paper and specific bands were 50 and 150 KD molecular weight. These were indicating immunodominant proteins.

Keywords: immunodominant, paratuberculosis, Western blotting, cell wall proteins, protein purification

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

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Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: Rashidah Ghazali, Herlina Abdul Rahim, Mashitah Shikh Maidin, Shafishuhaza Sahlan, Noramli Abdul Razak

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Sound exposure effects have been investigated by broadcasting a group of broilers with sound of Quran verses (Group B) whereas the other group is the control broilers (Group C). The growth rate comparisons in terms of weight and raw meat texture measured by shear force have been investigated. Twenty-seven broilers were randomly selected from each group on Day 24 and weight measurement was carried out every week till the harvest day (Day 39). Group B showed a higher mean weight on Day 24 (1.441±0.013 kg) than Group C. Significant difference in the weight on Day 39 existed for Group B compared to Group C (p< 0.05). However, there was no significant (p> 0.05) difference of shear force in the same muscles (breast and drumstick raw meat) of both groups but the shear force of the breast meat for Group B and C broilers was lower (p < 0.05) than that of their drumstick meat. Thus, broadcasting the sound of Quran verses in the coop can be applied to improve the growth rate of broilers for producing better quality poultry.

Keywords: broilers, sound, shear force, weight

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Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

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Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

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Authors: I. Georgousopoulou, S. Vouyiouka, C. Papaspyrides

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The hydrolytic degradation of poly(butylene succinate) (PBS) was investigated when exposed to different humidity-temperature environments. To this direction different PBS grades were submitted to hydrolysis runs. Results indicated that the increment of hydrolysis temperature and relative humidity induced significant decrease in the molecular weight and thermal properties of the bioplastic. Τhe derived data can be considered to construct degradation kinetics based on carboxyl content variation versus time.

Keywords: hydrolytic degradation, physical ageing, poly(butylene succinate), polyester

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Authors: Krasimira N. Zhilkova, Mariya K. Kyulavska, Roza P. Mateva

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The anionic polymerization of -caprolactam (CL) with bifunctional activators has been extensively studied as an effective and beneficial method of improving chemical and impact resistances, elasticity and other mechanical properties of polyamide (PA6). In presence of activators or macroactivators (MAs) also called polymeric activators (PACs) the anionic polymerization of lactams proceeds rapidly at a temperature range of 130-180C, well below the melting point of PA-6 (220C) permitting thus the direct manufacturing of copolymer product together with desired modifications of polyamide properties. Copolymers of PA6 with an elastic polypropylene glycol (PPG) middle block into main chain were successfully synthesized via activated anionic ring opening polymerization (ROP) of CL. Using novel PACs based on PPG polyols (with differ molecular weight) the anionic ROP of CL was realized and investigated in the presence of a basic initiator sodium salt of CL (NaCL). The PACs were synthesized as N-carbamoyllactam derivatives of hydroxyl terminated PPG functionalized with isophorone diisocyanate [IPh, 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane] and blocked then with CL units via an addition reaction. The block copolymers were analyzed and proved with 1H-NMR and FT-IR spectroscopy. The influence of the CL/PACs ratio in feed, the length of the PPG segments and polymerization conditions on the kinetics of anionic ROP, on average molecular weight, and on the structure of the obtained block copolymers were investigated. The structure and phase behaviour of the copolymers were explored with differential scanning calorimetry, wide-angle X-ray diffraction, thermogravimetric analysis and dynamic mechanical thermal analysis. The crystallinity dependence of PPG content incorporated into copolymers main backbone was estimate. Additionally, the mechanical properties of the obtained copolymers were studied by notched impact test. From the performed investigation in this study could be concluded that using PPG based PACs at the chosen ROP conditions leads to obtaining well-defined PA6-b-PPG-b-PA6 copolymers with improved impact resistance.

Keywords: anionic ring opening polymerization, caprolactam, polyamide copolymers, polypropylene glycol

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Authors: Rajesh Kumar Suman, Ipseeta Ray Mohanty, Manjusha K. Borde, Ujjawala maheswari, Y. A. Deshmukh

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Background: Metabolic syndrome encompasses cluster of risk factors for cardiovascular disease which includes abdominal obesity, dyslipidemia, hypertension, and hyperglycemia. The incidence of metabolic syndrome is on the rise globally. Objective: The present study was designed to develop a unique animal model that will mimic the pathological features seen in a large pool of individuals with diabetes and metabolic syndrome; suitable for pharmacological screening of drugs beneficial in this condition. Material and Methods: A combination of high fat diet (HFD) and low dose of streptozotocin (STZ) at 30, 35 and 40 mg/kg was used to induce metabolic syndrome co-existing with diabetes mellitus in Wistar rats. Results: The 40 mg/kg STZ produced sustained hyperglycemia and the dose was thus selected for our study to induce diabetes mellitus. Rat fed HFD (HF-DC) group showed significant (p < 0.001) increase in body weight on 4th and 7th week as compared with NC (Normal Control) group rats. However, the increase in body weight of HF-DC group rats was not sustained at the end of 10th weeks. Various components of metabolic syndrome such as dyslipidemia {(Increased Triglyceride, total Cholesterol, LDL Cholesterol and decreased HDL Cholesterol)}, diabetes mellitus (Blood Glucose, HbA1c, Serum Insulin, C-peptide), hypertension {Systolic Blood pressure (p < 0.001)} were mimicked in the developed model of metabolic syndrome co existing with diabetes mellitus. In addition significant cardiac injury as indicated by CPK-MB levels, artherogenic index, hs-CRP. The decline in hepatic function {(p < 0.01) increase in the level of SGPT (U/L)} and renal function {(increase in creatinine levels (p < 0.01)} when compared to NC group rats. The histopathological assessment confirmed presence of edema, necrosis and inflammation in Heart, Pancreas, Liver and Kidney of HFD-DC group as compared to NC. Conclusion: The present study has developed a unique rodent model of metabolic syndrome; with diabetes as an essential component.

Keywords: diabetes, metabolic syndrome, high fat diet, streptozotocin, rats

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Authors: John Gibbs, Benjamin Flanders, Dylan Pozorski, Weixuan Liu

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Weight Painting–adjusting the influence a skeletal joint has on a given vertex in a character mesh–is an arduous and time con- suming part of the 3D animation pipeline. This process generally requires a trained technical animator and many hours of work to complete. Our skiNNer plug-in, which works within Autodesk’s Maya 3D animation software, uses Machine Learning and data pro- cessing techniques to create a deep neural network model that can accomplish the weight painting task in seconds rather than hours for bipedal quasi-humanoid character meshes. In order to create a properly trained network, a number of challenges were overcome, including curating an appropriately large data library, managing an arbitrary 3D mesh size, handling arbitrary skeletal architectures, accounting for extreme numeric values (most data points are near 0 or 1 for weight maps), and constructing an appropriate neural network model that can properly capture the high frequency alter- ation between high weight values (near 1.0) and low weight values (near 0.0). The arrived at neural network model is a cross between a traditional CNN, deep residual network, and fully dense network. The resultant network captures the unusually hard-edged features of a weight map matrix, and produces excellent results on many bipedal models.

Keywords: 3d animation, animation, character, rigging, skinning, weight painting, machine learning, artificial intelligence, neural network, deep neural network

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: Cyril Hrncar, Jozef Bujko, Widya P. B. Putra

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The growth curve of poultry is important to evaluate the farming management system. This study was aimed to estimate the growth curve of body weight in goose. The growth curve in this study was estimated with non-linear Gompertz model through CurveExpert 1.4. software. Three Slovak mixed-sex goose breeds of Landes (L), Pomeranian (P) and Steinbacher (S) were used in this study. Total of 28 geese (10 L, 8 P and 10 S) were used to estimate the growth curve. Research showed that the asymptotic weight (A) in those geese were reached of 5332.51 g (L), 6186.14 g (P) and 5048.27 g (S). Thus, the maturing rate (k) in each breed were similar (0.05 g/day). The weight of inflection was reached of 1960.48 g (L), 2274.32 g (P) and 1855.98 g (S). The time of inflection (ti) was reached of 25.6 days (L), 26.2 days (P) and 27.80 days (S). The maximum growth rate (MGR) was reached of 98.02 g/day (L), 113.72 g/day (P) and 92.80 g/day (S). Hence, the coefficient of determination (R2) in Gompertz model was 0.99 for each breed. It can be concluded that Pomeranian geese had highest of growth trait than the other breeds.

Keywords: body weight, growth curve, inflection, Slovak geese, Gompertz model

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

Abstract:

The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

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Authors: Han Xiao

Abstract:

The development of nanomedicines has recently achieved several breakthroughs in the field of cancer treatment; however, the biocompatibility and targeted burst release of these medications remain a limitation, which leads to serious side effects and significantly narrows the scope of their applications. The self-assembly of intermediate filament protein (IFP) peptides was triggered by a hydrophobic cation drug 7-amino actinomycin D (7-AAD) to synthesize pH-activatable nanoparticles (NPs) that could simultaneously locate tumors and produce antitumor effects. The designed IFP peptide included a target peptide (arginine–glycine–aspartate), a negatively charged region, and an α-helix sequence. It also possessed the ability to encapsulate 7-AAD molecules through the formation of hydrogen bonds and hydrophobic interactions by a one-step method. 7-AAD molecules with excellent near-infrared fluorescence properties could be target delivered into tumor cells by NPs and released immediately in the acidic environments of tumors and endosome/lysosomes, ultimately inducing cytotoxicity by arresting the tumor cell cycle with inserted DNA. It is noteworthy that the IFP/7-AAD NPs tail vein injection approach demonstrated not only high tumor-targeted imaging potential, but also strong antitumor therapeutic effects in vivo. The proposed strategy may be used in the delivery of cationic antitumor drugs for precise imaging and cancer therapy.

Keywords: 7-amino actinomycin D, intermediate filament protein, nanoparticle, tumor image

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Authors: Moosa Mazloom, Hojjat Hatami

Abstract:

The aim of this article is to access the optimal mix design of self-compacting light weight concrete. The effects of magnetic water, superplasticizer based on polycarboxylic-ether, and silica fume on characteristics of this type of concrete are studied. The workability of fresh concrete and the compressive strength of hardened concrete are considered here. For this purpose, nine mix designs were studied. The percentages of superplasticizer were 0.5, 1, and 2% of the weight of cement, and the percentages of silica fume were 0, 6, and 10% of the weight of cement. The water to cementitious ratios were 0.28, 0.32, and 0.36. The workability of concrete samples was analyzed by the devices such as slump flow, V-funnel, L box, U box, and Urimet with J ring. Then, the compressive strengths of the mixes at the ages of 3, 7, 28, and 90 days were obtained. The results show that by using magnetic water, the compressive strengths are improved at all the ages. In the concrete samples with ordinary water, more superplasticizer dosages were needed. Moreover, the combination of superplasticizer and magnetic water had positive effects on the mixes containing silica fume and they could flow easily.

Keywords: magnetic water, self-compacting light weight concrete, silica fume, superplasticizer

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Authors: Elmira Ghanbari, Jan Van Esch, Stephen J. Picken, Sahil Aggarwal

Abstract:

Organogels are formed by the assembly of low molecular weight gelators (LMWG) into fibrous structures. The assembly of these molecules into crystalline fibrous structures occurs as a result of reversible interactions such as π-stacking, hydrogen-bonding, and van der Waals interactions. Bisamide organogelators with two amide groups have been used as one of LMWGs which show efficient assembly behavior via hydrogen bonding for network formation, the formation of a crystalline network for solvent entrapment. In this study, different bisamide gelators with different lengths of alkyl chains have been added to the bisamide parent gels. The effect of the addition of bisamide additives on the gelation of bisamide gels is described. Investigation of the thermal properties of the gels by differential scanning calorimetry and dropping ball techniques indicated that the bisamide gels can be formed by the addition of a high concentration of the second bisamide components. The microstructure of the gels with different gelator components has been visualized with scanning electron microscopy (SEM) which has shown systematic woven, platelet-like, and a combination of those morphologies for different gels. Examining the addition of a range of bisamide additives with different structural characteristics than the parent bisamide gels has confirmed the effect of the molecular structure on the morphology of the bisamide gels and their final properties.

Keywords: bisamide organogelator additives, gel morphology, gel properties, self-assembly

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Authors: Ling Dai

Abstract:

Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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

Abstract:

Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

Procedia PDF Downloads 296