Search results for: probing molecule

Authors: Jiraporn Rojtinnakorn

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ICAM-2 (intercellular adhesion molecule 2) or CD102 (Cluster of Differentiation 102) is type I trans-membrane glycoproteins, composing 2-9 immunoglobulin-like C2-type domains. ICAM-2 plays the particular role in immune response and cell surveillance. It is concerned in innate and specific immunity, cell survival signal, apoptosis, and anticancer. EST clone of ICAM-2, from P. gigas blood cell EST libraries, showed high identity to human ICAM-2 (92%) with conserve region of ICAM N-terminal domain and part of Ig superfamily. Gene and protein of ICAM-2 has been founded in mammals. This is the first report of ICAM-2 in fish.

Keywords: ICAM-2, CD102, Pangasianodon gigas, antitumor

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Authors: Yasser Ahmed Mahmoud Ali Helal

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The use of CAD (Computer Aided Design) technology is ubiquitous in the architecture, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of architecture schools in Nigeria as an important part of the training module. This article examines the ethical issues involved in implementing CAD (Computer Aided Design) content into the architectural education curriculum. Using existing literature, this study begins with the benefits of integrating CAD into architectural education and the responsibilities of different stakeholders in the implementation process. It also examines issues related to the negative use of information technology and the perceived negative impact of CAD use on design creativity. Using a survey method, data from the architecture department of University was collected to serve as a case study on how the issues raised were being addressed. The article draws conclusions on what ensures successful ethical implementation. Millions of people around the world suffer from hepatitis C, one of the world's deadliest diseases. Interferon (IFN) is treatment options for patients with hepatitis C, but these treatments have their side effects. Our research focused on developing an oral small molecule drug that targets hepatitis C virus (HCV) proteins and has fewer side effects. Our current study aims to develop a drug based on a small molecule antiviral drug specific for the hepatitis C virus (HCV). Drug development using laboratory experiments is not only expensive, but also time-consuming to conduct these experiments. Instead, in this in silicon study, we used computational techniques to propose a specific antiviral drug for the protein domains of found in the hepatitis C virus. This study used homology modeling and abs initio modeling to generate the 3D structure of the proteins, then identifying pockets in the proteins. Acceptable lagans for pocket drugs have been developed using the de novo drug design method. Pocket geometry is taken into account when designing ligands. Among the various lagans generated, a new specific for each of the HCV protein domains has been proposed.

Keywords: drug design, anti-viral drug, in-silicon drug design, hepatitis C virus (HCV) CAD (Computer Aided Design), CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication

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Authors: Ivy Jessen Galvan

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Over the past decade, a phenomenon has emerged at the frontier of the digital economy: a wave of ‘disruptive’ technologies that offer digital solutions to variety of everyday problems, challenging the way traditional industries operate. Most of these disruptive technologies are applications ('apps') that rely on the Internet to connect people to people for sharing, selling, renting, or lending, creating a unique economic model wherein users provide for other users’ demand – called 'collaborative economy.' Although collaborative economy is spreading in every part of the world, there may be different ways in which this phenomenon is unfolding throughout the developing countries. In this study, the characteristics of collaborative economy in the Philippines are highlighted and compared from observations in the developed world. The paper looks at two leading collaborative economy ventures in the Philippines – Grab and Shopee – probing into how these smartphone-based platforms place technology into the 'micro-frictions' of the Philippine developing context. Using framing analysis on interviews conducted among Grab and Shopee users in Metro Manila, three frames have been identified: 1) metropolitan solution; 2) financial inclusion and; 3) formalization of labor. This research contextualizes the Fourth Industrial Revolution in ASEAN by analyzing the effect of a digital economy in everyday life.

Keywords: ASEAN Unicorns, collaborative economy, developing countries, fourth industrial revolution

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Authors: S. Besnaci, S. Bensoltane, H. Locif, S. Saadi

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To validate an ecotoxicological approach to assessing toxicological effects caused by the oxide powder of nano-iron Fe2O3, we searched in the ecotoxicology laboratory cell bodies bio accumulators and bio-indicators of soil pollution the snail Helix aspersa. In this study, we evaluated the toxicity of nano Fe2O3 during a very sensitive phase of development H.aspersa (embryonic stage). During embryonic development, we observed in treated with various concentrations of nano Fe2O3 (1.25 g/l, 1.5 g/l, and 2 g/l) compared to control, the deformation of the membrane of the egg and accumulation of this molecule at the rear of the egg proven by the photographs, as with the influence on the hatching percentage.

Keywords: eggs, embryotoxicity, Fe2O3, Helix aspersa, nanoparticles

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Authors: A. P. Srivastava, D. Srivastava, D. J. Browne

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Relaxation dynamics of Zr44Cu40Al8Ag8 bulk metallic glass (BMG) has been probed using dynamic mechanical analyzer. The BMG sample was casted in the form of a plate of dimension 55 mm x 40 mm x 3 mm using tilt casting technique. X-ray diffraction and transmission electron microscope have been used for the microstructural characterization of as-cast BMG. For the mechanical spectroscopy study, samples in the form of a bar of size 55 mm X 2 mm X 3 mm were machined from the BMG plate. The mechanical spectroscopy was performed on dynamic mechanical analyzer (DMA) by 50 mm 3-point bending method in a nitrogen atmosphere. It was observed that two glass transition process were competing in supercooled liquid region around temperature 390°C and 430°C. The supercooled liquid state was completely characterized using DMA and differential scanning calorimeter (DSC). In addition to the main α-relaxation process, presence of β relaxation process around temperature 360°C; below the glass transition temperature was also observed. The β relaxation process could be described by Arrhenius law with the activation energy of 160 kJ/mole. The volume of the flow unit associated with this relaxation process has been estimated. The results from DMA study has been used to characterize the shear transformation zone in terms of activation volume and size. High fragility parameter value of 34 and higher activation volume indicates that this alloy could show good plasticity in supercooled liquid region. The possible mechanism for the relaxation processes has been discussed.

Keywords: DMA, glass transition, metallic glass, thermoplastic forming

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Authors: Karim Karmi

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To keep pace with the requirements of globalization, a lot of universities across the globe have started teaching various academic subjects in English. In Tunisia, two higher education institutions have embarked on the experience of teaching in English instead of French. The aim of the present study was threefold. First, it sought to explore the stakeholders’ attitudes toward this shift. By stakeholders, we mean students and teachers. Second, it aimed at probing the challenges that might arise in the classroom. By challenges, we mean the linguistic and pedagogical difficulties that students and teachers might face. Third, the study investigated the reasons that led teachers and students to opt for English as a medium of instruction instead of French. The participants were 335 students and 14 teachers selected from two Tunisian universities teaching in English. Data was collected by means of questionnaires, interviews, and classroom observations. The findings showed that there is a positive attitude towards English, in contrast to French. In other words, both students and teachers are enjoying the experience, and they hope that English will officially become the medium of instruction in Tunisia. Students and teachers reported a number of linguistic and pedagogical challenges, and they mainly ascribed them to the abrupt transition from French to English. The vast majority of the respondents, be they students or teachers, opted for English as a medium of instruction to maximise their chances of getting a job abroad. It is also worth noting that most teachers stated that teaching through English helps them when it comes to publishing academic articles.

Keywords: attitudes, challenges, English as a medium of instruction, opportunities

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Amal Ait El Djoudi

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A thermodynamical model of coexisting hadronic and quark–gluon plasma (QGP) phases is used to study the thermally driven deconfining phase transition occurring between the two phases. A color singlet partition function is calculated for the QGP phase with two massless quarks, as in our previous work, but now the finite extensions of the hadrons are taken into account in the equation of state of the hadronic phase. In the present work, the finite-size effects on the system are examined by probing the behavior of some thermodynamic quantities, called response functions, as order parameter, energy density and their derivatives, on a range of temperature around the transition at different volumes. It turns out that the finiteness of the system size has as effects the rounding of the transition and the smearing of all the singularities occurring in the thermodynamic limit, and the additional finite-size effect introduced by the requirement of exact color-singletness involves a shift of the transition point. This shift as well as the smearing of the transition region and the maxima of both susceptibility and specific heat show a scaling behavior with the volume characterized by scaling exponents. Another striking result is the large similarity noted between the behavior of these response functions and that of the cumulants of the probability density. This similarity is worked to try to extract information concerning the occurring phase transition.

Keywords: equation of state, thermodynamics, deconfining phase transition, quark–gluon plasma (QGP)

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Authors: R. A. C. K. Gunathilaka, P. T. D. Peiris, O. S. M. Jayawardane, S. M. A. I. Kulathunga

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Waste management is one of the predominant aspects of resource utilization and sustainability. The absence of a proper waste management system may lead to adverse troubles and catastrophic tragedies ultimately. Sri Lanka has faced different predicaments for a long time due to the unavailability of a systematic manner in the waste management process. The main objective of this research is to design an efficient waste management system for an urban area in Sri Lanka. The research was dispersed into three categories as biodegradable, non-biodegradable, and hazardous waste. Different waste materials were researched for each category by probing the entire process from the beginning to final disposal for perceiving the prevailing problems in the waste management system. The distinctive segment of this research is comparing efficient foreign waste management strategies with efficacious approaches on increasing public commitment to uncovering cognizable ways of implementing such a system in the Sri Lankan context. Waste management systems in Singapore, Japan, Malaysia, USA, Maldives, and China incorporated their exemplary plan of action on tackling the waste problem in diverse sectors were studied. Ultimately, three coherent models were proposed for each category pertaining to the concepts of circular economy and lean manufacturing from the inception to the final disposal of the waste. This research also includes concealed financial opportunities regarding waste management.

Keywords: circular economy, efficient waste management system, lean manufacturing, sustainability, urban area

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Authors: Momen Yaseen M. Amin

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Despite widespread coverage of language policy in the literature, there has been scant research probing into English language education policy at tertiary levels in general and in the case of higher education context of Iraqi Kurdistan in particular. The present qualitative study investigated the results of a questionnaire on attitudes toward English language education policy in terms of attitudes toward the English language in general, the current English education policy, and the purposes for learning English among Kurdish EFL university students. Moreover, this study aimed to investigate this topic in light of the participants’ gender and major. To this end, an adapted version of Yang’s (2012) questionnaire was administered to university EFL students majoring in soft and hard sciences (N=300, male 34%, female 67%, four and two disciplines, respectively) at two-state and private universities in Iraqi Kurdistan. The findings revealed positive attitudes toward English as an international language in both soft and hard sciences. While strongly subscribing to the idea that all Iraqi Kurdish students should learn the English language and the courses to be offered in English as well as Kurdish, the majority of the participants expressed their readiness and enthusiasm to excel in English and considered such competency a significant academic accomplishment. However, a good number felt dissatisfied with the status quo of English education at their institutions. This paper provides some implications and recommendations for English education policies makers, administrators, and English language instructors at tertiary levels.

Keywords: attitudes, language policy, English language education, Iraqi Kurdistan

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Authors: Md. Fazlul Karim, Ashik Sharfaraz, Aysha Ferdoushi

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Background: Computational medicinal chemistry approaches are used for designing and identifying new drug-like molecules, predicting properties and pharmacological activities, and optimizing lead compounds in drug development. SIRT7, a nicotinamide adenine dinucleotide (NAD+)-dependent deacylase which regulates aging, is an emerging target for cancer therapy with mounting evidence that SIRT7 downregulation plays important roles in reversing cancer phenotypes and suppressing tumor growth. Activation or altered expression of SIRT7 is associated with the progression and invasion of various cancers, including liver, breast, gastric, prostate, and non-small cell lung cancer. Objectives: The goal of this work was to identify potent and selective bioactive candidate inhibitors of SIRT7 by in silico screening of small molecule compounds obtained from Nigella sativa (N. sativa). Methods: SIRT7 structure was retrieved from The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), and its active site was identified using CASTp and metaPocket. Molecular docking simulation was performed with PyRx 0.8 virtual screening software. Drug-likeness properties were tested using SwissADME and pkCSM. In silico toxicity was evaluated by Osiris Property Explorer. Bioactivity was predicted by Molinspiration software. Antitumor activity was screened for Prediction of Activity Spectra for Substances (PASS) using Way2Drug web server. Molecular dynamics (MD) simulation was carried out by Desmond v3.6 package. Results: A total of 159 bioactive compounds from the N. Sativa were screened against the SIRT7 enzyme. Five bioactive compounds: chrysin (CID:5281607), pinocembrin (CID:68071), nigellidine (CID:136828302), nigellicine (CID:11402337), and epicatechin (CID:72276) were identified as potent SIRT7 anti-cancer candidates after docking score evaluation and applying Lipinski's Rule of Five. Finally, MD simulation identified Chrysin as the top SIRT7 anti-cancer candidate molecule. Conclusion: Chrysin, which shows a potential inhibitory effect against SIRT7, can act as a possible anti-cancer drug candidate. This inhibitor warrants further evaluation to check its pharmacokinetics and pharmacodynamics properties both in vitro and in vivo.

Keywords: SIRT7, antitumor, molecular docking, molecular dynamics simulation

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Authors: Kelly La Venture

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Destination promotion has become increasingly important to economic development in the United States. Key stakeholders of the First City on the Mississippi recognizes the importance of the visitor economy and decided to invest in destination promotion of the city as ‘True North’. The purpose of the study was to analyze the economic impact and stakeholder perceptions of destination promotion of the First City on the Mississippi as ‘True North’ using the case study method. Using a semi-structured guide consisting of 8 questions and additional probing questions, investigators engaged in 30-90 minute interviews with 20 key stakeholders. Data captured was then subjected to thematic analysis and interpretation. Through a review of literature and interview analysis, data indicate(1) there is increasing value in the visitor economy of the First City on the Mississippi,(2) the visitor economy warrants investments in destination promotion,(3) economic development can be more effective through coordination of destination promotion of as ‘True North’ and,(4) destination promotion fuels development across the entire economic spectrum. As a result, the First City on the Mississippi should prioritize marketing efforts of as ‘True North’ and coordinate these efforts with economic development initiatives. The destination promotion of the First City on the Mississippi as ‘True North’ may raise the communities profile and open doors to increased tourism, business relocation, business expansion, and entrepreneurs ready to start up a new organization.

Keywords: case study method, destination promotion, economic development, leisure and business travel

Procedia PDF Downloads 269

Authors: Manohar Salla, Mark S. Butler, Ruby Pelingon, Geraldine Kaeslin, Daniel E. Croker, Janet C. Reid, Jong Min Baek, Paul V. Bernhardt, Elizabeth M. J. Gillam, Matthew A. Cooper, Avril A. B. Robertson

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MCC950 is a potent and selective inhibitor of the NOD-like receptor pyrin domain-containing protein 3 (NLRP3) inflammasome that shows early promise for treatment of inflammatory diseases. The identification of major metabolites of lead molecule is an important step during drug development process. It provides an information about the metabolically labile sites in the molecule and thereby helping medicinal chemists to design metabolically stable molecules. To identify major metabolites of MCC950, the compound was incubated with human liver microsomes and subsequent analysis by (+)- and (−)-QTOF-ESI-MS/MS revealed a major metabolite formed due to hydroxylation on 1,2,3,5,6,7-hexahydro-s-indacene moiety of MCC950. This major metabolite can lose two water molecules and three possible regioisomers were synthesized. Co-elution of major metabolite with each of the synthesized compounds using HPLC-ESI-SRM-MS/MS revealed the structure of the metabolite (±) N-((1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide. Subsequent synthesis of individual enantiomers and coelution in HPLC-ESI-SRM-MS/MS using a chiral column revealed the metabolite was R-(+)- N-((1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide. To study the possible cytochrome P450 enzyme(s) responsible for the formation of major metabolite, MCC950 was incubated with a panel of cytochrome P450 enzymes. The result indicated that CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2C18, CYP2C19, CYP2J2 and CYP3A4 are most likely responsible for the formation of the major metabolite. The biological activity of the major metabolite and the other synthesized regioisomers was also investigated by screening for for NLRP3 inflammasome inhibitory activity and cytotoxicity. The major metabolite had 170-fold less inhibitory activity (IC50-1238 nM) than MCC950 (IC50-7.5 nM). Interestingly, one regioisomer had shown nanomolar inhibitory activity (IC50-232 nM). However, no evidence of cytotoxicity was observed with any of these synthesized compounds when tested in human embryonic kidney 293 cells (HEK293) and human liver hepatocellular carcinoma G2 cells (HepG2). These key findings give an insight into the SAR of the hexahydroindacene moiety of MCC950 and reveal a metabolic soft spot which could be blocked by chemical modification.

Keywords: Cytochrome P450, inflammasome, MCC950, metabolite, microsome, NLRP3

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Authors: Jianuo Sun, Jinghan Wang, Sirui Zhang, Chenhan Xu, Hongxia Hao, Hong Zhou

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In recent years, the diversification and industrialization of drug-related crimes have posed significant threats to public health and safety globally. The widespread and increasingly younger demographics of drug users and the persistence of drug-impaired driving incidents underscore the urgency of this issue. Drug detection, a specialized forensic activity, is pivotal in identifying and analyzing substances involved in drug crimes. It relies on pharmacological and chemical knowledge and employs analytical chemistry and modern detection techniques. However, current drug detection methods are limited by their inability to perform semi-quantitative, real-time field analyses. They require extensive, complex laboratory-based preprocessing, expensive equipment, and specialized personnel and are hindered by long processing times. This study introduces an alternative approach using nucleic acid aptamers and Aggregation-Induced Emission (AIE) technology. Nucleic acid aptamers, selected artificially for their specific binding to target molecules and stable spatial structures, represent a new generation of biosensors following antibodies. Rapid advancements in AIE technology, particularly in tetraphenyl ethene-based luminous, offer simplicity in synthesis and versatility in modifications, making them ideal for fluorescence analysis. This work successfully synthesized, isolated, and purified an AIE molecule and constructed a probe comprising the AIE molecule, nucleic acid aptamers, and exonuclease for cocaine detection. The probe demonstrated significant relative fluorescence intensity changes and selectivity towards cocaine over other drugs. Using 4-Butoxytriethylammonium Bromide Tetraphenylethene (TPE-TTA) as the fluorescent probe, the aptamer as the recognition unit, and Exo I as an auxiliary, the system achieved rapid detection of cocaine within 5 mins in aqueous and urine, with detection limits of 1.0 and 5.0 µmol/L respectively. The probe-maintained stability and interference resistance in urine, enabling quantitative cocaine detection within a certain concentration range. This fluorescent sensor significantly reduces sample preprocessing time, offers a basis for rapid onsite cocaine detection, and promises potential for miniaturized testing setups.

Keywords: drug detection, aggregation-induced emission (AIE), nucleic acid aptamer, exonuclease, cocaine

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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: Shivalal Sharma, Sanjib K. Sharma, Madhab Lamsal

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Background: The aim of this study was to evaluate the clinical and laboratory changes three months after full-mouth scaling and root planing (SRP) in periodontitis patients with type 2 diabetes mellitus (DM). Methods: Forty-seven type 2 DM subjects with moderate to severe periodontitis were randomly divided into two groups. Treatment group (TG), 25 subjects, received full-mouth scaling and root planning; control group (CG), 22 subjects, received no treatment. At baseline and at the end of three months, glycated hemoglobin (HbA1c) values, fasting glucose, and clinical parameters like plaque index (PI), gingival index (GI), probing pocket depth (PPD), and clinical attachment level (CAL) were recorded in all the patients. Following SRP, the patients were enrolled in a monthly interval maintenance program for 3 months. Results: A statistically significant effect could be demonstrated for PI, GI, PPD, and CAL for the treatment group. HbA1c levels in the treatment group decreased significantly whereas the control group showed a slight but insignificant increase for these parameters. Conclusions: The results of this study showed that non-surgical periodontal treatment (SRP) is associated with improved glycemic control in type 2 DM patients and could be undertaken along with the standard measures for the diabetic patient care.

Keywords: periodontitis, type 2 diabetes mellitus, non-surgical periodontal therapy, SRP

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Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

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Authors: Muhammad Ali

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Cyber-attacks and anomaly detection on the Internet of Things (IoT) infrastructure is emerging concern in the domain of data-driven intrusion. Rapidly increasing IoT risk is now making headlines around the world. denial of service, malicious control, data type probing, malicious operation, DDos, scan, spying, and wrong setup are attacks and anomalies that can affect an IoT system failure. Everyone talks about cyber security, connectivity, smart devices, and real-time data extraction. IoT devices expose a wide variety of new cyber security attack vectors in network traffic. For further than IoT development, and mainly for smart and IoT applications, there is a necessity for intelligent processing and analysis of data. So, our approach is too secure. We train several machine learning models that have been compared to accurately predicting attacks and anomalies on IoT systems, considering IoT applications, with ANOVA-based feature selection with fewer prediction models to evaluate network traffic to help prevent IoT devices. The machine learning (ML) algorithms that have been used here are KNN, SVM, NB, D.T., and R.F., with the most satisfactory test accuracy with fast detection. The evaluation of ML metrics includes precision, recall, F1 score, FPR, NPV, G.M., MCC, and AUC & ROC. The Random Forest algorithm achieved the best results with less prediction time, with an accuracy of 99.98%.

Keywords: machine learning, analysis of variance, Internet of Thing, network security, intrusion detection

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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: 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: 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: Moon Moon Devi, Ran Budnik

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The current large area cosmic ray detector surface arrays typically measure only the net flux and arrival-time of the charged particles produced in an extensive air shower (EAS). Measurement of the individual charged particles at a surface array will provide additional distinguishing parameters to identify the primary and to map the very high energy interactions in the upper layers of the atmosphere. In turn, these may probe anomalies in QCD interactions at energies beyond the reach of current accelerators. The recent attempts of studying the individual muon tracks are limited in their expandability to larger arrays and can only probe primary particles with energy up to about 10^15.5 eV. New developments in detector technology allow for a realistic cost of large area detectors, however with limitations on energy resolutions, directional information, and dynamic range. In this study, we perform a simulation study using CORSIKA to combine the energy spectrum and lateral spread of the muons with the longitudinal depth (Xmax) of an EAS initiated by a primary at ultra high energies (10¹⁶ – 10¹⁹) eV. Using proton and iron as the shower primaries, we show that the muon observables and Xmax together can be used to distinguish the primary. This study can be used to design a future detector for the surface array, which will be able to enhance our knowledge of primaries and QCD interactions.

Keywords: ultra high energy extensive air shower, muon tracking, air shower primaries, QCD interactions

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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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Authors: Yosra M. Badiei, Evelyn Ortiz, Marisa Portenti, David Szalda

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Water-oxidation half-reaction is a critical reaction that can be driven by a sustainable energy source (e.g., solar or wind) and be coupled with a chemical fuel making reaction which stores the released electrons and protons from water (e.g., H₂ or methanol). The use of molecular water-oxidation catalysts (WOC) allow the rationale design of redox active metal centers and provides a better understanding of their structure-activity-relationship. Herein, the structure of a Ru(III) complex bearing a doubly deprotonated N,N'-bis(aryl)pyridine-2,6-dicarboxamide ligand which contains a water molecule in its primary coordination sphere was elucidated by single-crystal X-ray diffraction. Further spectroscopic experimental data and pH-dependent electrochemical studies reveal its water-oxidation reactivity. Emphasis on mechanistic details for O₂ formation of this complex will be addressed.

Keywords: water-oxidation, catalysis, ruthenium, artificial photosynthesis

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Authors: Jeoungsu Na, Jaehawn Lee, Changil Hong, Suhee Kim

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A molecular dynamics simulation in a converging-diverging nozzle was performed to study molecular collisions and their influence to average flow velocity according to a variety of vacuum levels. The static pressures and the dynamic pressure exerted by the molecule collision on the selected walls were compared to figure out the intensity variances of the directional flows. With pressure differences constant between the entrance and the exit of the nozzle, the numerical experiment was performed for molecular velocities and directional flows. The result shows that the velocities increased at the nozzle exit as the vacuum level gets higher in that area because less molecular collisions.

Keywords: cavitation, molecular collision, nozzle, vacuum, velocity increase

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Authors: A. M. John-Otumu, M. M. Rahman, M. C. Onuoha, E. P. Ojonugwa

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A Convolutional Neural Network (CNN) model for predicting Lassa fever was built using Python 3.8.0 programming language, alongside Keras 2.2.4 and TensorFlow 2.6.1 libraries as the development environment in order to reduce the current high risk of Lassa fever in West Africa, particularly in Nigeria. The study was prompted by some major flaws in existing conventional laboratory equipment for diagnosing Lassa fever (RT-PCR), as well as flaws in AI-based techniques that have been used for probing and prognosis of Lassa fever based on literature. There were 15,679 blood smear microscopic image datasets collected in total. The proposed model was trained on 70% of the dataset and tested on 30% of the microscopic images in avoid overfitting. A 3x3x3 convolution filter was also used in the proposed system to extract features from microscopic images. The proposed CNN-based model had a recall value of 96%, a precision value of 93%, an F1 score of 95%, and an accuracy of 94% in predicting and accurately classifying the images into clean or infected samples. Based on empirical evidence from the results of the literature consulted, the proposed model outperformed other existing AI-based techniques evaluated. If properly deployed, the model will assist physicians, medical laboratory scientists, and patients in making accurate diagnoses for Lassa fever cases, allowing the mortality rate due to the Lassa fever virus to be reduced through sound decision-making.

Keywords: artificial intelligence, ANN, blood smear, CNN, deep learning, Lassa fever

Procedia PDF Downloads 85

Authors: T. J. Ellapen, N. Acampora, S. Dawson, J. Arling, C. Van Niekerk, H. J. Van Heerden

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Objectives: To determine the comparative proprioceptive performance of injured versus non-injured adolescent female hockey players when wearing an ankle brace. Methods: Data were collected from 100 high school players who belonged to the Highway Secondary School KZN Hockey league via voluntary parental informed consent and player assent. Players completed an injury questionnaire probing the prevalence and nature of hockey injuries (March-August 2013). Subsequently players completed a Biodex proprioceptive test with and without an ankle brace. Probability was set at p≤ 0.05. Results: Twenty-two players sustained ankle injuries within the six months (p<0.001). Injured players performed similarly without bracing Right Anterior Posterior Index (RAPI): 2.8±0.9; Right Medial Lateral Index (RMLI): 1.9±0.7; Left Anterior Posterior Index (LAPI) LAPI: 2.7; Left Medial Lateral Index (LMLI): 1.7±0.6) as compared to bracing (RAPI: 2.7±1.4; RMLI: 1.8±0.6; LAPI: 2.6±1.0; LMLI: 1.5±0.6) (p>0.05). However, bracing (RAPI: 2.2±0.8; RMLI: 1.5±0.5; LAPI: 2.4±0.9; MLI: 1.5±0.5) improved the ankle stability of the non-injured group as compared to their unbraced performance (RAPI: 2.5±1.0; RMLI: 1.8±0.8; LAPI: 2.8±1.1; LMLI: 1.8±0.6) (p<0.05). Conclusion: Ankle bracing did not enhance the stability of injured ankles. However ankle bracing has an ergogenic effect enhancing the stability of healthy ankles.

Keywords: hockey, proprioception, ankle, bracing

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Authors: Genevieve Pugh, Johnathan Burns, Stefan Howorka

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Single-molecule sensing via protein nanopores has achieved a step-change in portable and label-free DNA sequencing. However, protein pores of both natural or engineered origin are not able to produce the tunable diameters needed for effective protein sensing. Here, we describe a generic strategy to build synthetic DNA nanopores that are wide enough to accommodate folded protein. The pores are composed of interlinked DNA duplexes and carry lipid anchors to achieve the required membrane insertion. Our demonstrator pore has a contiguous cross-sectional channel area of 50 nm2 which is 6-times larger than the largest protein pore. Consequently, transport of folded protein across bilayers is possible. The modular design is amenable for different pore dimensions and can be adapted for protein sensing or to create molecular gates in synthetic biology.

Keywords: biosensing, DNA nanotechnology, DNA origami, nanopore sensing

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Authors: Kane Esien, Eadaoin McCourt, Peter Nockemann, Soveig Felton

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Magnetic ionic liquids (MILs) are a class of ionic liquid incorporating one or more magnetic atoms into the anion or cation of the ionic liquid, endowing the ionic liquid with magnetic properties alongside the existing properties of ionic liquids. MILs have applications in e.g. fluid-fluid separations, electrochemistry, and polymer chemistry. In this study three different types of Bis-Lanthanoates, that exist in different phases, have been synthesised and characterised (Ln = lanthanide): 1) imidazolium lanthanide acetate – [C4Mim]2[Ln2(OAc)8] – forms a crystalline solid at room temperature, 2) phosphonium lanthanide acetate – [P666 14]2[Ln2(OAc)8] – is in a solid glassy state, and 3) phosphonium lanthanide octanoate – [P666 14]2[Ln2(Oct)8] – is an ionic liquid. X-ray diffraction of the crystalline solid imidazolium lanthanide acetate – [C4Mim]2[Ln2(OAc)8] confirm that the Ln(III) ions form dimers, bridged by carboxyl groups, but cannot yield information about samples phosphonium lanthanide acetate – [P666 14]2[Ln2(OAc)8] (glass) and phosphonium lanthanide octanoate – [P666 14]2[Ln2(Oct)8] (ionic liquid) since these lack long-range order. SQUID magnetometry studies show that all three samples have effective magnetic moments consistent with non-interacting Ln(III) ions at room temperature but deviate from this behavior in the same way below 50 K. Through modeling the magnetic response, we are able to show that we have formed magnetic dimers, in all compounds, that are weakly antiferromagnetically interacting

Keywords: dimeric ionic liquids, interactions, SQUID, structure

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

Abstract:

The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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