Search results for: small molecule inhibitor

Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

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We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: metal nanoparticle, localized surface plasmon, quantum dipole emitter, relaxation dynamics

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Authors: Meghdad Payan, Kostas Senetakis, Arman Khoshghalb, Nasser Khalili

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Dynamic properties of soils, especially at the range of very small strains, are of particular interest in geotechnical engineering practice for characterization of the behavior of geo-structures subjected to a variety of stress states. This study reports on the small-strain dynamic properties of sand-silt mixtures with particular emphasis on the effect of non-plastic fines content on the small strain shear modulus (Gmax), Young’s Modulus (Emax), material damping (Ds,min) and Poisson’s Ratio (v). Several clean sands with a wide range of grain size characteristics and particle shape are mixed with variable percentages of a silica non-plastic silt as fines content. Prepared specimens of sand-silt mixtures at different initial void ratios are subjected to sequential torsional and flexural resonant column tests with elastic dynamic properties measured along an isotropic stress path up to 800 kPa. It is shown that while at low percentages of fines content, there is a significant difference between the dynamic properties of the various samples due to the different characteristics of the sand portion of the mixtures, this variance diminishes as the fines content increases and the soil behavior becomes mainly silt-dominant, rendering no significant influence of sand properties on the elastic dynamic parameters. Indeed, beyond a specific portion of fines content, around 20% to 30% typically denoted as threshold fines content, silt is controlling the behavior of the mixture. Using the experimental results, new expressions for the prediction of small-strain dynamic properties of sand-silt mixtures are developed accounting for the percentage of silt and the characteristics of the sand portion. These expressions are general in nature and are capable of evaluating the elastic dynamic properties of sand-silt mixtures with any types of parent sand in the whole range of silt percentage. The inefficiency of skeleton void ratio concept in the estimation of small-strain stiffness of sand-silt mixtures is also illustrated.

Keywords: damping ratio, Poisson’s ratio, resonant column, sand-silt mixture, shear modulus, Young’s modulus

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Authors: Cornellia Ayu, Putrianti Herni, Saptoto Robertus

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In the context of global tourism and creative economies, digital maturity has become a crucial factor for the sustainable development of small and medium enterprises (SMEs). This paper explores the journey toward digital maturity among SMEs in Sleman, Yogyakarta, Indonesia, focusing on their empowerment to foster sustainable tourism and creative economy growth. The study adopts a mixed-methods approach, integrating qualitative interviews with SME owners and quantitative surveys to assess their digital capabilities and readiness. Data were collected from a diverse sample of SMEs engaged in various sectors, including crafts and culinary services. Findings reveal significant gaps in digital literacy and infrastructure, impeding the full realization of digital benefits. However, targeted interventions, such as digital training programs and the provision of affordable technology, have shown promise in bridging these gaps. The study concludes that enhancing digital maturity among SMEs is vital for their competitiveness and sustainability in the modern economy. The insights gained can inform policymakers and stakeholders aiming to bolster the digital transformation of SMEs in similar contexts.

Keywords: digital maturity, small medium enterprises, digital literacy, sustainable tourism, creative economy

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Authors: Joel Bonales, Venecia Solorzano, Carlos Garcia

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A great percentage of the wastewater generated in developing countries don’t receive any treatment, which leads to numerous environmental impacts. In response to this, a paradigm change in the current wastewater treatment model based on large scale plants towards a small and medium scale based model has been proposed. Nevertheless, small scale wastewater treatment (SS-WTTP) with novel technologies such as anaerobic digesters, as well as the utilization of derivative co-products such as biogas, still presents diverse environmental impacts which must be assessed. This study consisted in a Life Cycle Assessment (LCA) performed to a SS-WWTP which treats wastewater from a small commercial block in the city of Morelia, Mexico. The treatment performed in the SS-WWTP consists in anaerobic and aerobic digesters with a daily capacity of 5,040 L. Two different scenarios were analyzed: the current plant conditions and a hypothetical energy use of biogas obtained in situ. Furthermore, two different allocation criteria were applied: full impact allocation to the system’s main product (treated water) and substitution credits for replacing Mexican grid electricity (biogas) and clean water pumping (treated water). The results showed that the analyzed plant had bigger impacts than what has been reported in the bibliography in the basis of wastewater volume treated, which may imply that this plant is currently operating inefficiently. The evaluated impacts appeared to be focused in the aerobic digestion and electric generation phases due to the plant’s particular configuration. Additional findings prove that the allocation criteria applied is crucial for the interpretation of impacts and that that the energy use of the biogas obtained in this plant can help mitigate associated climate change impacts. It is concluded that SS-WTTP is a environmentally sound alternative for wastewater treatment from a systemic perspective. However, this type of studies must be careful in the selection of the allocation criteria and replaced products, since these factors have a great influence in the results of the assessment.

Keywords: biogas, life cycle assessment, small scale treatment, wastewater treatment

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Authors: S. D. N. K. Bathige, G. I. Godahewa, Navaneethaiyer Umasuthan, Jehee Lee

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Kunitz-type serine protease inhibitors (KTIs) are identified in various organisms including animals, plants and microbes. These proteins shared single or multiple Kunitz inhibitory domains link together or associated with other types of domains. Characteristic Kunitz type domain composed of around 60 amino acid residues with six conserved cysteine residues to stabilize by three disulfide bridges. KTIs are involved in various physiological processes, such as ion channel blocking, blood coagulation, fibrinolysis and inflammation. In this study, two Kunitz-type domain containing protein was identified from rock bream database and designated as RbKunitz. The coding sequence of RbKunitz encoded for 507 amino acids with 56.2 kDa theoretical molecular mass and 5.7 isoelectric point (pI). There are several functional domains including MANEC superfamily domain, PKD superfamily domain, and LDLa domain were predicted in addition to the two characteristic Kunitz domain. Moreover, trypsin interaction sites were also identified in Kunitz domain. Homology analysis revealed that RbKunitz shared highest identity (77.6%) with Takifugu rubripes. Completely conserved 28 cysteine residues were recognized, when comparison of RbKunitz with other orthologs from different taxonomical groups. These structural evidences indicate the rigidity of RbKunitz folding structure to achieve the proper function. The phylogenetic tree was constructed using neighbor-joining method and exhibited that the KTIs from fish and non-fish has been evolved in separately. Rock bream was clustered with Takifugu rubripes. The SYBR Green qPCR was performed to quantify the RbKunitz transcripts in different tissues and challenged tissues. The mRNA transcripts of RbKunitz were detected in all tissues (muscle, spleen, head kidney, blood, heart, skin, liver, intestine, kidney and gills) analyzed and highest transcripts level was detected in gill tissues. Temporal transcription profile of RbKunitz in rock bream blood tissues was analyzed upon LPS (lipopolysaccharide), Poly I:C (Polyinosinic:polycytidylic acid) and Edwardsiella tarda challenge to understand the immune responses of this gene. Compare to the unchallenged control RbKunitz exhibited strong up-regulation at 24 h post injection (p.i.) after LPS and E. tarda injection. Comparatively robust expression of RbKunits was observed at 3 h p.i. upon Poly I:C challenge. Taken together all these data indicate that RbKunitz may involve into to immune responses upon pathogenic stress, in order to protect the rock bream.

Keywords: Kunitz-type, rock bream, immune response, serine protease inhibitor

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Authors: Daniel Fundi Murithi

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Data from economic, social, clinical, and industrial studies are in some way incomplete or incorrect due to censoring. Such data may have adverse effects if used in the estimation problem. We propose the use of Maximum Likelihood Estimation (MLE) under a progressive type-II censoring scheme to remedy this problem. In particular, maximum likelihood estimates (MLEs) for the location (µ) and scale (λ) parameters of two Parameter Rayleigh distribution are realized under a progressive type-II censoring scheme using the Expectation-Maximization (EM) and the Newton-Raphson (NR) algorithms. These algorithms are used comparatively because they iteratively produce satisfactory results in the estimation problem. The progressively type-II censoring scheme is used because it allows the removal of test units before the termination of the experiment. Approximate asymptotic variances and confidence intervals for the location and scale parameters are derived/constructed. The efficiency of EM and the NR algorithms is compared given root mean squared error (RMSE), bias, and the coverage rate. The simulation study showed that in most sets of simulation cases, the estimates obtained using the Expectation-maximization algorithm had small biases, small variances, narrower/small confidence intervals width, and small root of mean squared error compared to those generated via the Newton-Raphson (NR) algorithm. Further, the analysis of a real-life data set (data from simple experimental trials) showed that the Expectation-Maximization (EM) algorithm performs better compared to Newton-Raphson (NR) algorithm in all simulation cases under the progressive type-II censoring scheme.

Keywords: expectation-maximization algorithm, maximum likelihood estimation, Newton-Raphson method, two-parameter Rayleigh distribution, progressive type-II censoring

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Authors: Di Han, Lingfeng Li, Peixue Zhang, Yuzhuo Zhang

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Since natural gas extracted from the wellhead of a gas well, after passing through the throttle valve, causes a rapid decrease in temperature along with a decrease in pressure, which creates conditions for hydrate generation. In order to solve the problem of hydrate generation in the process of wellhead gathering, effective measures should be taken to prevent hydrate generation. In this paper, we firstly introduce the principle of natural gas throttling temperature drop and the theoretical basis of hydrate inhibitor injection calculation, and then use HYSYS software to simulate and calculate the three processes and determine the key process parameters. The hydrate control process applicable to the skid design of natural gas wellhead gathering skids was determined by comparing the hydrate control effect, energy consumption of key equipment and process adaptability.

Keywords: natural gas, hydrate control, skid design, HYSYS

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Authors: Antonia Hoffmann, Andrea Stübner

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Resource scarcity and rising material prices are forcing companies to rethink their business models. The conventional linear system of economic growth and rising social needs further exacerbates the problem of resource scarcity. Therefore, it is necessary to separate economic growth from resource consumption. This can be achieved through the circular economy (CE), which focuses on sustainable product life cycles. However, companies face challenges in implementing CE into their businesses. Small and medium-sized enterprises are particularly affected by these problems, as they have a limited resource base. Collaboration and social interaction between different actors can help to overcome these obstacles. Based on a self-generated sample of 1,023 German small and medium-sized enterprises, we use a questionnaire to investigate the influence of social capital and its three dimensions - structural, relational, and cognitive capital - on the implementation of CE and the mediating effect of dynamic capabilities in explaining these relationships. Using regression analyses and structural equation modeling, we find that social capital is positively associated with CE implementation and dynamic capabilities partially mediate this relationship. Interestingly, our findings suggest that not all social capital dimensions are equally important for CE implementation. We theoretically and empirically explore the network forms of social capital and extend the CE literature by suggesting that dynamic capabilities help organizations leverage social capital to drive the implementation of CE practices. The findings of this study allow us to suggest several implications for managers and institutions. From a practical perspective, our study contributes to building circular production and service capabilities in small and medium-sized enterprises. Various CE activities can transform products and services to contribute to a better and more responsible world.

Keywords: circular economy, dynamic capabilities, SMEs, social capital

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Authors: Waheed Zahra, Mohamed El-Beltagy, Ashraf El Mhlawy, Reda Elkhadrawy

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In this paper, we consider singular perturbation reaction-diffusion boundary value problems, which contain a small uncertain perturbation parameter. To solve these problems, we propose a numerical method which is based on an exponential spline and Shishkin mesh discretization. While interval analysis principle is used to deal with the uncertain parameter, sensitivity analysis has been conducted using different methods. Numerical results are provided to show the applicability and efficiency of our method, which is ε-uniform convergence of almost second order.

Keywords: singular perturbation problem, shishkin mesh, two small parameters, exponential spline, interval analysis, sensitivity analysis

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Authors: Yehya Abdellatif, Ahmed Alsalaymeh, Iyad Muslih, Ali Alshduifat

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Photovoltaic (PV) power generation systems, mainly small scale, are rapidly being deployed in Jordan. The impact of these systems on the grid has not been studied or analyzed. These systems can cause many technical problems such as reverse power flows and voltage rises in distribution feeders, and real and reactive power transients that affect the operation of the transmission system. To fully understand and address these problems, extensive research, simulation, and case studies are required. To this end, this paper studies the cloud shadow effect on the power generation of a ground mounted PV system installed at the test field of the Renewable Energy Center at the Applied Science University.

Keywords: photovoltaic, cloud effect, MPPT, power transients

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Authors: Zhan Haiyang, Gu Miao

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This article mainly introduces the control system architecture of space environment simulator, simultaneously also briefly introduce the automation control technology of industrial process and the measurement technology of vacuum and cold black environment. According to the volume of chamber, the space environment simulator is divided into three types of small, medium and large. According to the classification and application of space environment simulator, the control system is divided into the control system of small, medium, large space environment simulator and the centralized control system of multiple space environment simulators.

Keywords: space environment simulator, control system, architecture, automation control technology

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Authors: Md Kamruzzaman, Lyazid Djenidi, R. A. Antonia

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This paper reports an experimental investigation of the energy spectrum of turbulent velocity fields at low Reynolds numbers ( Rλ ) in grid turbulence. Hot wire measurements are carried out in grid turbulence with subjected to a 1.36:1 contraction of the wind tunnel. Three different grids are used: (i) large square perforated grid (mesh size 43.75 mm), (ii) small square perforated grid (mesh size 14 and (iii) woven mesh grid (mesh size 5mm). The results indicate that the energy spectrum at small Rλ does not follow Kolmogorov’s universal scaling. It is further found that the critical Reynolds number,Rλ,ϲ below which the scaling breaks down is around 25.

Keywords: energy spectrum, Taylor microscale, Reynolds number, turbulent kinetic energy, decay exponent

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Authors: Veera J. Allu, Shreya Pal, Anang Pangeni

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Introduction: Adhesive small bowel obstruction (ASBO) is usually managed conservatively. Failed conservative management leads to operative intervention by an open approach. However, laparoscopic management of ASBO is increasingly being reported in the literature. We report an unusual case of ASBO secondary to a band from the appendicular tip which was managed laparoscopically. Case Description: This patient was a 61-year-old female, otherwise fit and healthy, presenting with abdominal pain and mild distension with vomiting of 3 days duration. She had undergone ultrasound-guided drainage of an appendicular abscess three months ago and laparoscopic right inguinal hernia repair (TEP) in the past. CTAP showed small bowel obstruction with a transition point in the pelvis and the possible cause being adhesions. She was initially managed conservatively; however, as she was not improving for two days, she was consented to diagnostic laparoscopy. Intraoperatively, an adhesive band was found between the appendicular tip and distal ileum around 100cm proximal to the ileocolic junction, resulting in mechanical bowel obstruction. Laparoscopic division of band was performed, followed by appendicectomy, and the patient had an uneventful recovery and was discharged on postoperative day 1. Conclusion: In highly selected patients and with appropriate expertise, laparoscopic management of ASBO is feasible and safe.

Keywords: bowel obstruction, adhesions, laparoscopy, open procedure

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Authors: N. Garrós, P. Bustos, N. Beirampour, R. Mohammadi, M. Mallandrich, A.C. Calpena, H. Colom

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Atopic dermatitis (AD) is a persistent skin condition characterized by chronic inflammation caused by an autoimmune response. It is a prevalent clinical issue that requires continual treatment to enhance the patient's quality of life. Systemic therapy often involves the use of glucocorticoids or immunosuppressants to manage symptoms. Our objective was to create and assess topical liposomal formulations containing Baricitinib (BNB), a reversible inhibitor of Janus-associated kinase (JAK), which is involved in various immune responses. These formulations were intended to address flare-ups and improve treatment outcomes for AD. We created three distinct liposomal formulations by combining different amounts of 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC), cholesterol (CHOL), and ceramide (CER): (i) pure POPC, (ii) POPC mixed with CHOL (at a ratio of 8:2, mol/mol), and (iii) POPC mixed with CHOL and CER (at a ratio of 3.6:2.4:4.0 mol/mol/mol). We conducted various tests to determine the formulations' skin tolerance, irritancy capacity, and their ability to cause erythema and edema on altered skin. We also assessed the transepidermal water loss (TEWL) and skin hydration of rabbits to evaluate the efficacy of the formulations. Histological analysis, the HET-CAM test, and the modified Draize test were all used in the evaluation process. The histological analysis revealed that liposome POPC and POPC:CHOL avoided any damage to the tissues structures. The HET-CAM test showed no irritation effect caused by any of the three liposomes, and the modified Draize test showed a good Draize score for erythema and edema. Liposome POPC effectively counteracted the impact of xylol on the skin, and no erythema or edema was observed during the study. TEWL values were constant for all the liposomes with similar values to the negative control (within the range 8 - 15 g/h·m2, which means a healthy value for rabbits), whereas the positive control showed a significant increase. The skin hydration values were constant and followed the trend of the negative control, while the positive control showed a steady increase during the tolerance study. In conclusion, the developed formulations containing BNB exhibited no harmful or irritating effects, they did not demonstrate any irritant potential in the HET-CAM test and liposomes POPC and POPC:CHOL did not cause any structural alteration according to the histological analysis. These positive findings suggest that additional research is necessary to evaluate the efficacy of these liposomal formulations in animal models of the disease, including mutant animals. Furthermore, before proceeding to clinical trials, biochemical investigations should be conducted to better understand the mechanisms of action involved in these formulations.

Keywords: baricitinib, HET-CAM test, histological study, JAK inhibitor, liposomes, modified draize test

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Authors: Fakhreddin Abedi, Wah June Leong

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Exponential stability of stochastic differential equations with non trivial solutions is provided in terms of Lyapunov functions. The main result of this paper establishes that, under certain hypotheses for the dynamics f(.) and g(.), practical exponential stability in probability at the small neighborhood of the origin is equivalent to the existence of an appropriate Lyapunov function. Indeed, we establish exponential stability of stochastic differential equation when almost all the state trajectories are bounded and approach a sufficiently small neighborhood of the origin. We derive sufficient conditions for exponential stability of stochastic differential equations. Finally, we give a numerical example illustrating our results.

Keywords: exponential stability in probability, stochastic differential equations, Lyapunov technique, Ito's formula

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Authors: Joseph Berlin P. Juanzon, Manuel M. Muhi

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Motivating SME-based construction firms to adopt different management systems is not a simple task, especially if they are not aware of the benefits that they will gain from the new process-based management system. The implementation of ISO 9001:2008, Quality Management System in the construction industry is an ongoing trend, more so in the Small and Medium Enterprise. However, the level of awareness and readiness of the construction industry in the Philippines is still low as compared to the neighboring countries in Asia and in the western countries where ISO 9001:2008 originated. The purpose of this research is to determine the significant factors that will motivate SME-based construction firms in the Philippines to implement ISO 9001:2008. A field study was conducted on SME based construction firms in the Philippines, wherein a total of 139 respondents out of the 613 SME-based construction firms in CALABARZON areas were surveyed. Results reveal that the three main factors that will motivate SME-based construction firms to implement ISO 9001:2008 are: - if required by their clients, - to qualify for bidding, and - to increase customer satisfaction. Therefore, based on the results and findings, a certification of ISO 9001:2008 from an accredited auditor shall be required by clients as a constituent in accrediting SME-based construction firms and to qualify for bidding.

Keywords: construction, ISO 9001:2008, quality management systems (QMS), small medium enterprise (SME)

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

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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

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Authors: Emad E. Abdallah, Alaa E. Abdallah, Bajes Y. Alskarnah

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We introduce a robust three-dimensional watermarking algorithm for copyright protection and indexing. The basic idea behind our technique is to measure the interquartile range or the spread of the 3D model vertices. The algorithm starts by converting all the vertices to spherical coordinate followed by partitioning them into small groups. The proposed algorithm is slightly altering the interquartile range distribution of the small groups based on predefined watermark. The experimental results on several 3D meshes prove perceptual invisibility and the robustness of the proposed technique against the most common attacks including compression, noise, smoothing, scaling, rotation as well as combinations of these attacks.

Keywords: watermarking, three-dimensional models, perceptual invisibility, interquartile range, 3D attacks

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Authors: Chrislaura Carmo, Luca Deiana, Mafalda Laranjo, Abilio Sobral, Armando Cordova

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Photodynamic therapy (PDT) is currently used for the treatment of malignancies and premalignant tumors. It is based on the capture of a photosensitizing molecule (PS) which, when excited by light at a certain wavelength, reacts with oxygen and generates oxidizing species (radicals, singlet oxygen, triplet species) in target tissues, leading to cell death. BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indaceno) derivatives are emerging as important candidates for photosensitizer in photodynamic therapy of cancer cells due to their high triplet quantum yield. Today these dyes are relevant molecules in photovoltaic materials and fluorescent sensors. In this study, it will be demonstrated the possibility that BODIPY can be covalently linked to thioglycolic acid through the click reaction. Thiol−ene click chemistry has become a powerful synthesis method in materials science and surface modification. The design of biobased allyl-terminated precursors with high renewable carbon content for the construction of the thiol-ene polymer networks is essential for sustainable development and green chemistry. The work aims to synthesize the BODIPY (10-(4-(allyloxy) phenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f] [1,3,2] diazaborinin-4-ium-5-uide) and to click reaction with Thioglycolic acid. BODIPY was synthesized by the condensation reaction between aldehyde and pyrrole in dichloromethane, followed by in situ complexation with BF3·OEt2 in the presence of the base. Then it was functionalized with allyl bromide to achieve the double bond and thus be able to carry out the click reaction. The thiol−ene click was performed using DMPA (2,2-Dimethoxy-2-phenylacetophenone) as a photo-initiator in the presence of UV light (320–500 nm) in DMF at room temperature for 24 hours. Compounds were characterized by standard analytical techniques, including UV-Vis Spectroscopy, 1H, 13C, 19F NMR and mass spectroscopy. The results of this study will be important to link BODIPY to polymers through the thiol group offering a diversity of applications and functionalization. This new molecule can be tested as third-generation photosensitizers, in which the dye is targeted by antibodies or nanocarriers by cells, mainly in cancer cells, PDT and Photodynamic Antimicrobial Chemotherapy (PACT). According to our studies, it was possible to visualize a click reaction between allyl BODIPY and thioglycolic acid. Our team will also test the reaction with other thiol groups for comparison. Further, we will do the click reaction of BODIPY with a natural polymer linked with a thiol group. The results of the above compounds will be tested in PDT assays on various lung cancer cell lines.

Keywords: bodipy, click reaction, thioglycolic acid, allyl, thiol-ene click

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Authors: Michelle Belinda S. Weerawardana, Gobika Thiripuranathar, Priyani A. Paranagama

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Most of fresh vegetables and fruits available in the retail markets undergo a physiological disorder in its appearance and coloration, which indeed discourages consumer purchase. A loss of millions of dollars yearly to the food industry had been due to this pronounced color reaction called Enzymatic Browning which is driven due to the catalytic activity by an oxidoreductase enzyme, polyphenol oxidase (PPO). The enzyme oxidizes the phenolic compounds which are abundantly available in fruits and vegetables as substrates into quinones, which could react with proteins in its surrounding to generate black pigments, called melanins, which are highly UV-active compounds. Annona muricata (Katu anoda) and Musa acuminata (Ash plantains) is a fruit and a vegetable consumed by Sri Lankans widely due to their high nutritional values, medicinal properties and economical importance. The objective of the present study was to evaluate and determine the effective natural anti-browning inhibitors that could prevent PPO activity in the selected fruit and vegetable. Enzyme extracts from Annona muricata (Katu anoda) and Musa acuminata (Ash plantains), were prepared by homogenizing with analytical grade acetone, and pH of each enzyme extract was maintained at 7.0 using a phosphate buffer. The extracts of inhibitors were prepared using powdered ginger rhizomes and essential oil from the bark of Cinnamomum zeylanicum. Water extracts of ginger were prepared and the essential oil from Ceylon cinnamon bark was extracted using steam distillation method. Since the essential oil is not soluble in water, 0.1µl of cinnamon bark oil was mixed with 0.1µl of Triton X-100 emulsifier and 5.00 ml of water. The effect of each inhibitor on the PPO activity was investigated using catechol (0.1 mol dm-3) as the substrate and two samples of enzyme extracts prepared. The dosages of the prepared Cinnamon bark oil, and ginger (2 samples) which were used to measure the activity were 0.0035 g/ml, 0.091 g/ml and 0.087 g/ml respectively. The measurements of the inhibitory activity were obtained at a wavelength of 525 nm using the UV-visible spectrophotometer. The results evaluated thus revealed that % inhibition observed with cinnamon bark oil, and ginger for Annona muricata was 51.97%, and 60.90% respectively. The effects of cinnamon bark oil, and ginger extract on PPO activity of Musa acuminata were 49.51%, and 48.10%. The experimental findings thus revealed that Cinnamomum zeylanicum bark oil was a more effective inhibitor for PPO enzyme present in Musa acuminata and ginger was effective for PPO enzyme present in Annona muricata. Overall both the inhibitors were proven to be more effective towards the activities of PPO enzyme present in both samples. These inhibitors can thus be corroborated as effective, natural, non-toxic, anti-browning extracts, which when added to the above fruit and vegetable will increase the shelf life and also the acceptance of the product by the consumers.

Keywords: anti-browning agent, enzymatic browning, inhibitory activity, polyphenol oxidase

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Authors: Rajesh A. Rane, Shital S. Naphade, Rajshekhar Karpoormath

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Thiozolidin-4-one, a mimic of thiazolobenzimidazole (TBZ) has drawn many attentions due to its potent and selective inhibition against the HIV-1 and low toxicity by binding to the allosteric site of the reverse transcriptase (RT) as a non-nucleoside RT inhibitor (NNRTI). Similarly, marine bromopyrrole alkaloids are well known for their diverse array of anti-infective properties. Hence, we have reported synthesis and in vitro HIV-1 RT inhibitory activity of a series of 4-thiazolidinone-bromopyrrole alkaloid hybrids tethered with amide linker. The results of in vitro HIV-1 RT kit assay showed that some of the compounds, such as 4c, 4d, and 4i could effectively inhibit RT activity. Among them, compounds 4c having 4-chlorophenyl substituted 4-thiazolidione ring was the best one with the IC50 value of 0.26 µM. The sturdy emerges with key structure-activity relationship that pyrrole-NH-free core benefited inhibition against HIV-1 RT inhibition. This study identified conjugate 4c with potent activity and selectivity as promising compound for further drug development to HIV.

Keywords: antiviral drugs, bromopyrrole alkaloids, HIV-1 RT inhibition, 4-thiazolidinone

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Authors: Mayuva Youngsabanant-Areekijseree, Chanikarn Srinark, S. Sengsai, Mayuree Pumipaiboon

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Our project was aimed at morphology of oocytes, follicle cells and follicular fluid proteins study of Large White pig (at local slaughter house in Nakhon Pathom Province). The porcine oocytes and follicular fluid of healthy small follicles (1-2 mm), medium follicles (3-6 mm in diameters) and large follicles (7-8 mm and 10 mm in diameter) were aspirated and collected from the ovary by sterile technique. Then, the oocytes and the follicle cells were separated from the fluid. The oocytes were round shape and surrounded by zona pellucida with numerous layers of cumulus cells. Based on the number of cumulus cell layers surrounding oocytes, the oocytes were classified into 5 types, which were intact-, multi-, partial-cumulus layer oocyte, completely denuded oocyte and degenerative oocyte. The collected oocytes showed high percentages of intact- and multi- cumulus cell layers in the small follicles (53.48%) medium follicles (56.94%) and large follicles (56.52%) which have high potential to develop into mature oocytes in vitro. Proteins from follicular fluid of 3 size follicles were separated by SDS-PAGE and LC/MS/MS. The molecular weight of follicular fluid proteins from the small follicles were 24, 60-65, 79, 110, 140, 160, and > 220 kDa. Meanwhile, the follicular fluid protein from medium and large follicle contained 52, 65, 79, 90, 110, 120, 160, 190 and > 220 kDa. Almost all proteins played important roles in promoting and regulating growth and development of oocytes and ovulation. This finding was an initial tool for in vitro testing and applied biotechnology research. Acknowledgements: The project was funded by a grant from Silpakorn University Research & Development Institute (SURDI) and Faculty of Science, Silpakorn University, Thailand.

Keywords: follicular fluid protein, LC/MS/MS, porcine oocyte, SDS-PAGE, reproductive biology

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Roman Knizek, Denisa Karhankova, Ludmila Fridrichova

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For their exceptional properties nanofibers, respectively, nanofiber layers are achieving an increasingly wider range of uses. Nowadays nanofibers are used mainly in the field of air filtration where they are removing submicron particles, bacteria, and viruses. Their efficiency is not changed in time, and the power consumption is much lower than that of electrically charged filters. Nanofibers are primarily used for converting and storage of energy in both air and liquid filtration, in food and packaging, protecting the environment, but also in health care which is made possible by their newly discovered properties. However, a major problem of the nanofiber layer is practically zero abrasion resistance; it is, therefore, necessary to laminate the nanofiber layer with another suitable material. Unfortunately, lamination of nanofiber layers is a major problem since the nanofiber layer contains small pores through which it is very difficult for adhesion to pass through. Therefore, there is still only a small percentage of products with these unique fibers 5.

Keywords: nanofiber layer, nanomembrane, lamination, electrospinning

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Authors: Opeyemi Elujulo, Aderonke Okoya, Kehinde Awokoya

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Molecularly imprinted polymers (MIP) for the adsorption of pyridine (PYD) was obtained from PYD (the template), styrene (the functional monomer), divinyl benzene (the crosslinker), benzoyl peroxide (the initiator), and water (the porogen). When the template was removed by solvent extraction, imprinted binding sites were left in the polymer material that are capable of selectively rebinding the target molecule. The material was characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. Batch adsorption experiments were performed to study the adsorption of the material in terms of adsorption kinetics, isotherms, and thermodynamic parameters. The results showed that the imprinted polymer exhibited higher affinity for PYD compared to non-imprinted polymer (NIP).

Keywords: molecularly imprinted polymer, bulk polymerization, environmental pollutant, adsorption

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Authors: Heiko Jessen, Laura Tanus, Slobodan Ruzicic

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Objectives: The efficacy of Stribild®, an integrase strand transfer inhibitor (INSTI) -based STR, has been evaluated in randomized clinical trials and it has demonstrated durable capability in terms of achieving sustained suppression of HIV-1 RNA-levels. However, differences in monitoring frequency, existing selection bias and profile of patients enrolled in the trials, may all result in divergent efficacy of this regimen in routine clinical settings. The aim of this study was to assess the virologic outcomes, safety and tolerability profile of Stribild® in a routine clinical setting. Methods: This was a retrospective monocentric analysis on HIV-1-infected patients, who started with or were switched to Stribild®. Virological failure (VF) was defined as confirmed HIV-RNA>50 copies/ml. The minimum time of follow-up was 24 weeks. The percentage of patients remaining free of therapeutic failure was estimated using the time-to-loss-of-virologic-response (TLOVR) algorithm, by intent-to-treat analysis. Results: We analyzed the data of 197 patients (56 ART-naïve and 141 treatment-experienced patients), who fulfilled the inclusion criteria. Majority (95.9%) of patients were male. The median time of HIV-infection at baseline was 2 months in treatment-naïve and 70 months in treatment-experienced patients. Median time [IQR] under ART in treatment-experienced patients was 37 months. Among the treatment-experienced patients 27.0% had already been treated with a regimen consisting of two NRTIs and one INSTI, whereas 18.4% of them experienced a VF. The median time [IQR] of virological suppression prior to therapy with Stribild® in the treatment-experienced patients was 10 months [0-27]. At the end of follow-up (median 33 months), 87.3% (95% CI, 83.5-91.2) of treatment-naïve and 80.3% (95% CI, 75.8-84.8) of treatment-experienced patients remained free of therapeutic failure. Considering only treatment-experienced patients with baseline VL<50 copies/ml, 83.0% (95% CI, 78.5-87.5) remained free of therapeutic failure. A total of 17 patients stopped treatment with Stribild®, 5.4% (3/56) of them were treatment-naïve and 9.9% (14/141) were treatment-experienced patients. The Stribild® therapy was discontinued in 2 (1.0%) because of VF, loss to follow-up in 4 (2.0%), and drug-drug interactions in 2 (1.0%) patients. Adverse events were in 7 (3.6%) patients the reason to switch from therapy with Stribild® and further 2 (1.0%) patients decided personally to switch. The most frequently observed adverse events were gastrointestinal side effects (20.0%), headache (8%), rash events (7%) and dizziness (6%). In two patients we observed an emergence of novel resistances in integrase-gene. The N155H evolved in one patient and resulted in VF. In another patient S119R evolved either during or shortly upon switch from therapy with Stribild®. In one further patient with VF two novel mutations in the RT-gene were observed when compared to historical genotypic test result (V106I/M and M184V), whereby it is not clear whether they evolved during or already before the switch to Stribild®. Conclusions: Effectiveness of Stribild® for treatment-naïve patients was consistent with data obtained in clinical trials. The safety and tolerability profile as well as resistance development confirmed clinical efficacy of Stribild® in a daily practice setting.

Keywords: ART, HIV, integrase inhibitor, stribild

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Authors: Agholor Deborah Ewere, Emmanuel Ade, Seriki Idowu

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The role women entrepreneur plays to combat unemployment should not be underestimated, especially in countries with growing unemployment rates such as South Africa. Women entrepreneurs contribute significantly to economic development in South Africa, but their contribution has not been adequately studied and developed. Hence, the study identified business strategies adopted by women entrepreneurs to sustain growth and development of entrepreneurship. Survey research design approach was adopted and convenience sampling method was used for sample selection. The structured questionnaire was used to elicit information from the respondents. The findings revealed some of the operational challenges women entrepreneur faced to include lack of finance, marketing skills and planning and also showed that the strategies adopted by women entrepreneurs have a positive effect on the success of small businesses. It was recommended among others that the women entrepreneurs should take some time to study the nature of challenges other women have faced in business and possibly provide solutions to such issues before starting their own business. It was however concluded that unless the operational challenges named above are resolved, the role of women entrepreneurs in the developing nations will continue to experience deprived economic growth, development and display substandard competitiveness.

Keywords: business, entrepreneurs, small, strategies, success, women

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Authors: Harche Rima, Laoufi Nadia Aicha

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The present work consists of studying the behavior of steel, copper, and aluminum vis-à-vis the corrosion in an aqueous medium in the presence of the antifreeze COOLELF MDX -26°C. For this, we have studied the influence of the temperature and the different concentrations of the antifreeze on the corrosion of these three metals, this will last for two months by the polarization method and weight loss. In the end, we investigated the samples with the optic microscope to know their surface state. The aim of this work is the protection of contraptions. The use of antifreeze in ordinary water has a high efficiency against steel corrosion, as demonstrated by electrochemical tests (potential monitoring as a function of time and tracing polarization curves). The inhibition rate is greater than 99% for different volume concentrations, ranging from 40% to 60%. The speeds are in turn low in the order of 10-4 mm/year. On the other hand, the addition of antifreeze to ordinary water increases the corrosion potential of steel by more than 400 mV.

Keywords: corrosion and prevention, steel, copper, aluminum, corrosion inhibitor, anti-cooling

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Authors: Mirna Febriani

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The use of stainless steel wires in the field of dentistry is widely used, especially for orthodontic and prosthodontic treatment using stainless steel wire. The oral cavity is the ideal environment for corrosion, which can be caused by saliva. Prevention of corrosion on stainless steel wires can be done by using an organic or non-organic corrosion inhibitor. One of the organic inhibitors that can be used to prevent corrosion is the leaves of breadfruit. The method used for this research using Atomic Absorption Spectrophotometric test. The results showed that the difference of chromium ion releases on soaking in saliva and breadfruit leaf extracts on days 1, 3, 7 and 14. Statically calculation with independent T-test with p < 0,05 showed the significant difference. The conclusion of this study shows that breadfruit leaf extract can inhibit the corrosion rate of stainless steel wires.

Keywords: chromium ion, stainless steel, artificial saliva, breadfruit leaf

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Authors: B. Roopa Sri, Y Lakshmi Naidu

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Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

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