Search results for: molecular evolution
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3745

Search results for: molecular evolution

3715 Application of Molecular Markers for Crop Improvement

Authors: Monisha Isaac

Abstract:

Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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3714 Free and Encapsulated (TiO2)2 Dimers into Carbon Nanotubes

Authors: S. Dargouthi, S. Boughdiri, B. Tangour

Abstract:

This work invoked two complementary parts. In the first, we performed a theoretical study of various dimers of molecular of titanium dioxide. Five structures were examined. Three among them, the (T), (C) and (T/P) isomers, may be considered as stable compounds because they represent absolute minima on their potential energy surfaces. (T) and (C) may coexist because they are separted by only 6.5 kcal mol-1 but (T/P) dimer is in a metastable state from an energetic point of view. Non bonded dimer (P) transforms into its homologue (O) which has been considered as transitory specie with low lifetime which evolves to (T) structure. In the second part, we highlight the possible stabilization of (T), (C) and (P) dimers by encapsulation in carbon nanotubes. This indicates the probable role that plays this transitory specie the polymerization process of molecular TiO2. Confinement is suitable to control the fast evolution process and could towards the synthesis of new titanium dioxide nanostructured materials. An alternative description of TiO2 polymorphs (Rutie, anatase et Brookite) is proposed from (T), (C) and (T/P) dimmers motifs.

Keywords: titanium dioxide, carbon nanotube, confinement. encapsulation, transitory specie

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3713 Topological Analysis of Hydrogen Bonds in Pyruvic Acid-Water Mixtures

Authors: Ferid Hammami

Abstract:

The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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3712 Heterogeneous Artifacts Construction for Software Evolution Control

Authors: Mounir Zekkaoui, Abdelhadi Fennan

Abstract:

The software evolution control requires a deep understanding of the changes and their impact on different system heterogeneous artifacts. And an understanding of descriptive knowledge of the developed software artifacts is a prerequisite condition for the success of the evolutionary process. The implementation of an evolutionary process is to make changes more or less important to many heterogeneous software artifacts such as source code, analysis and design models, unit testing, XML deployment descriptors, user guides, and others. These changes can be a source of degradation in functional, qualitative or behavioral terms of modified software. Hence the need for a unified approach for extraction and representation of different heterogeneous artifacts in order to ensure a unified and detailed description of heterogeneous software artifacts, exploitable by several software tools and allowing to responsible for the evolution of carry out the reasoning change concerned.

Keywords: heterogeneous software artifacts, software evolution control, unified approach, meta model, software architecture

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3711 Characterization on Molecular Weight of Polyamic Acids Using GPC Coupled with Multiple Detectors

Authors: Mei Hong, Wei Liu, Xuemin Dai, Yanxiong Pan, Xiangling Ji

Abstract:

Polyamic acid (PAA) is the precursor of polyimide (PI) prepared by a two-step method, its molecular weight and molecular weight distribution not only play an important role during the preparation and processing, but also influence the final performance of PI. However, precise characterization on molecular weight of PAA is still a challenge because of the existence of very complicated interactions in the solution system, including the electrostatic interaction, hydrogen bond interaction, dipole-dipole interaction, etc. Thus, it is necessary to establisha suitable strategy which can completely suppress these complex effects and get reasonable data on molecular weight. Herein, the gel permeation chromatography (GPC) coupled with differential refractive index (RI) and multi-angle laser light scattering (MALLS) detectors were applied to measure the molecular weight of (6FDA-DMB) PAA using different mobile phases, LiBr/DMF, LiBr/H3PO4/THF/DMF, LiBr/HAc/THF/DMF, and LiBr/HAc/DMF, respectively. It was found that combination of LiBr with HAc can shield the above-mentioned complex interactions and is more conducive to the separation of PAA than only addition of LiBr in DMF. LiBr/HAc/DMF was employed for the first time as a mild mobile phase to effectively separate PAA and determine its molecular weight. After a series of conditional experiments, 0.02M LiBr/0.2M HAc/DMF was fixed as an optimized mobile phase to measure the relative and absolute molecular weights of (6FDA-DMB) PAA prepared, and the obtained Mw from GPC-MALLS and GPC-RI were 35,300 g/mol and 125,000 g/mol, respectively. Particularly, such a mobile phase is also applicable to other PAA samples with different structures, and the final results on molecular weight are also reproducible.

Keywords: Polyamic acids, Polyelectrolyte effects, Gel permeation chromatography, Mobile phase, Molecular weight

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3710 Molecular Modeling of 17-Picolyl and 17-Picolinylidene Androstane Derivatives with Anticancer Activity

Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

Abstract:

In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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3709 Compost Bioremediation of Oil Refinery Sludge by Using Different Manures in a Laboratory Condition

Authors: O. Ubani, H. I. Atagana, M. S. Thantsha

Abstract:

This study was conducted to measure the reduction in polycyclic aromatic hydrocarbons (PAHs) content in oil sludge by co-composting the sludge with pig, cow, horse and poultry manures under laboratory conditions. Four kilograms of soil spiked with 800 g of oil sludge was co-composted differently with each manure in a ratio of 2:1 (w/w) spiked soil:manure and wood-chips in a ratio of 2:1 (w/v) spiked soil:wood-chips. Control was set up similar as the one above but without manure. Mixtures were incubated for 10 months at room temperature. Compost piles were turned weekly and moisture level was maintained at between 50% and 70%. Moisture level, pH, temperature, CO2 evolution and oxygen consumption were measured monthly and the ash content at the end of experimentation. Bacteria capable of utilizing PAHs were isolated, purified and characterized by molecular techniques using polymerase chain reaction-denaturing gradient gel electrophoresis (PCR-DGGE), amplification of the 16S rDNA gene using the specific primers (16S-P1 PCR and 16S-P2 PCR) and the amplicons were sequenced. Extent of reduction of PAHs was measured using automated soxhlet extractor with dichloromethane as the extraction solvent coupled with gas chromatography/mass spectrometry (GC/MS). Temperature did not exceed 27.5O°C in all compost heaps, pH ranged from 5.5 to 7.8 and CO2 evolution was highest in poultry manure at 18.78 µg/dwt/day. Microbial growth and activities were enhanced. Bacteria identified were Bacillus, Arthrobacter and Staphylococcus species. Results from PAH measurements showed reduction between 77 and 99%. The results from the control experiments may be because it was invaded by fungi. Co-composting of spiked soils with animal manures enhanced the reduction in PAHs. Interestingly, all bacteria isolated and identified in this study were present in all treatments, including the control.

Keywords: bioremediation, co-composting, oil refinery sludge, PAHs, bacteria spp, animal manures, molecular techniques

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3708 Composite Electrodes Containing Ni-Fe-Cr as an Activatable Oxygen Evolution Catalyst

Authors: Olga A. Krysiak, Grzegorz Cichowicz, Wojciech Hyk, Michal Cyranski, Jan Augustynski

Abstract:

Metal oxides are known electrocatalyst in water oxidation reaction. Due to the fact that it is desirable for efficient oxygen evolution catalyst to contain numerous redox-active metal ions to guard four electron water oxidation reaction, mixed metal oxides exhibit enhanced catalytic activity towards oxygen evolution reaction compared to single metal oxide systems. On the surface of fluorine doped tin oxide coated glass slide (FTO) deposited (doctor blade technique) mixed metal oxide layer composed of nickel, iron, and chromium. Oxide coating was acquired by heat treatment of the aqueous precursors' solutions of the corresponding salts. As-prepared electrodes were photosensitive and acted as an efficient oxygen evolution catalyst. Our results showed that obtained by this method electrodes can be activated which leads to achieving of higher current densities. The recorded current and photocurrent associated with oxygen evolution process were at least two orders of magnitude higher in the presence of oxide layer compared to bare FTO electrode. The overpotential of the process is low (ca. 0,2 V). We have also checked the activity of the catalyst at different known photoanodes used in sun-driven water splitting. Herein, we demonstrate that we were able to achieve efficient oxygen evolution catalysts using relatively cheap precursor consisting of earth abundant metals and simple method of preparation.

Keywords: chromium, electrocatalysis, iron, metal oxides, nickel, oxygen evolution

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3707 An Insight into the Conformational Dynamics of Glycan through Molecular Dynamics Simulation

Authors: K. Veluraja

Abstract:

Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

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3706 Computing Some Topological Descriptors of Single-Walled Carbon Nanotubes

Authors: Amir Bahrami

Abstract:

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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3705 Direct Torque Control of Induction Motor Employing Differential Evolution Algorithm

Authors: T. Vamsee Kiran, A. Gopi

Abstract:

The undesired torque and flux ripple may occur in conventional direct torque control (DTC) induction motor drive. DTC can improve the system performance at low speeds by continuously tuning the regulator by adjusting the Kp, Ki values. In this differential evolution (DE) is proposed to adjust the parameters (Kp, Ki) of the speed controller in order to minimize torque ripple, flux ripple, and stator current distortion.The DE based PI controller has resulted is maintaining a constant speed of the motor irrespective of the load torque fluctuations.

Keywords: differential evolution, direct torque control, PI controller

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3704 Simulation of 1D Dielectric Barrier Discharge in Argon Mixtures

Authors: Lucas Wilman Crispim, Patrícia Hallack, Maikel Ballester

Abstract:

This work aims at modeling electric discharges in gas mixtures. The mathematical model mimics the ignition process in a commercial spark-plug when a high voltage is applied to the plug terminals. A longitudinal unidimensional Cartesian domain is chosen for the simulation region. Energy and mass transfer are considered for a macroscopic fluid representation, while energy transfer in molecular collisions and chemical reactions are contemplated at microscopic level. The macroscopic model is represented by a set of uncoupled partial differential equations. Microscopic effects are studied within a discrete model for electronic and molecular collisions in the frame of ZDPlasKin, a plasma modeling numerical tool. The BOLSIG+ solver is employed in solving the electronic Boltzmann equation. An operator splitting technique is used to separate microscopic and macroscopic models. The simulation gas is a mixture of atomic Argon neutral, excited and ionized. Spatial and temporal evolution of such species and temperature are presented and discussed.

Keywords: CFD, electronic discharge, ignition, spark plug

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3703 Rheological and Self-Healing Properties of Poly (Vinyl Butyral)

Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

Abstract:

A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

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3702 Economical Dependency Evolution and Complexity

Authors: Allé Dieng, Mamadou Bousso, Latif Dramani

Abstract:

The purpose of this work is to show the complexity behind economical interrelations in a country and provide a linear dynamic model of economical dependency evolution in a country. The model is based on National Transfer Account which is one of the most robust methodology developed in order to measure a level of demographic dividend captured in a country. It is built upon three major factors: demography, economical dependency and migration. The established mathematical model has been simulated using Netlogo software. The innovation of this study is in describing economical dependency as a complex system and simulating using mathematical equation the evolution of the two populations: the economical dependent and the non-economical dependent as defined in the National Transfer Account methodology. It also allows us to see the interactions and behaviors of both populations. The model can track individual characteristics and look at the effect of birth and death rates on the evolution of these two populations. The developed model is useful to understand how demographic and economic phenomenon are related

Keywords: ABM, demographic dividend, National Transfer Accounts (NTA), ODE

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3701 Study of Demographic, Hematological Profile and Risk Stratification in Chronic Myeloid Leukemia Patients

Authors: Rajandeep Kaur, Rajeev Gupta

Abstract:

Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

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3700 Evolution under Length Constraints for Convolutional Neural Networks Architecture Design

Authors: Ousmane Youme, Jean Marie Dembele, Eugene Ezin, Christophe Cambier

Abstract:

In recent years, the convolutional neural networks (CNN) architectures designed by evolution algorithms have proven to be competitive with handcrafted architectures designed by experts. However, these algorithms need a lot of computational power, which is beyond the capabilities of most researchers and engineers. To overcome this problem, we propose an evolution architecture under length constraints. It consists of two algorithms: a search length strategy to find an optimal space and a search architecture strategy based on a genetic algorithm to find the best individual in the optimal space. Our algorithms drastically reduce resource costs and also keep good performance. On the Cifar-10 dataset, our framework presents outstanding performance with an error rate of 5.12% and only 4.6 GPU a day to converge to the optimal individual -22 GPU a day less than the lowest cost automatic evolutionary algorithm in the peer competition.

Keywords: CNN architecture, genetic algorithm, evolution algorithm, length constraints

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3699 Quantitative Structure-Property Relationship Study of Base Dissociation Constants of Some Benzimidazoles

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

Abstract:

Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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3698 Accelerated Molecular Simulation: A Convolution Approach

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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3697 Molecular Communication Noise Effect Analysis of Diffusion-Based Channel for Considering Minimum-Shift Keying and Molecular Shift Keying Modulations

Authors: A. Azari, S. S. K. Seyyedi

Abstract:

One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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3696 A Molecular Dynamics Study on Intermittent Plasticity and Dislocation Avalanche Emissions in FCC and BCC Crystals

Authors: Javier Varillas, Jorge Alcalá

Abstract:

We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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3695 Biological Evaluation and Molecular Modeling Study of Thiosemicarbazide Derivatives as Bacterial Type IIA Topoisomerases Inhibitors

Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

Abstract:

In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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3694 Evolution of Leather in Fashion Industry

Authors: Utkarsh Goley

Abstract:

Leather has been a valued material for clothing and accessories for centuries, and its use has evolved along with fashion trends and technological advancements. From ancient times when leather was used for practical purposes, to the modern fashion industry, where it is used for both functional and decorative purposes, leather has undergone significant changes in its production and usage. In recent years, there has been a growing awareness of ethical and sustainable fashion, leading to a shift towards alternative materials and production methods. The leather industry has responded to this by exploring new techniques and materials, such as vegetable-tanned leather and leather substitutes made from plant-based materials. The evolution of leather in the fashion industry is also closely tied to cultural and social trends. The use of leather has been associated with rebellion and counterculture in the past, and today it is often used to evoke a sense of luxury and sophistication. Despite the challenges and controversies surrounding its production, leather continues to be a popular material in the fashion industry, with designers and consumers alike valuing its durability, versatility, and aesthetic appeal. As fashion continues to evolve, so will the role and use of leather in the industry. This research paper provides a detailed overview of the evolution of leather in the fashion industry throughout the different decades and centuries.

Keywords: evolution, fashion, leather, sustainable

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3693 Building a Stochastic Simulation Model for Blue Crab Population Evolution in Antinioti Lagoon

Authors: Nikolaos Simantiris, Markos Avlonitis

Abstract:

This work builds a simulation platform, modeling the spatial diffusion of the invasive species Callinectes sapidus (blue crab) as a random walk, incorporating also generation, fatality, and fishing rates modeling the time evolution of its population. Antinioti lagoon in West Greece was used as a testbed for applying the simulation model. Field measurements from June 2020 to June 2021 on the lagoon’s setting, bathymetry, and blue crab juveniles provided the initial population simulation of blue crabs, as well as biological parameters from the current literature were used to calibrate simulation parameters. The scope of this study is to render the authors able to predict the evolution of the blue crab population in confined environments of the Ionian Islands region in West Greece. The first result of the simulation experiments shows the possibility for a robust prediction for blue crab population evolution in the Antinioti lagoon.

Keywords: antinioti lagoon, blue crab, stochastic simulation, random walk

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3692 Molecular Electron Density Theory Study on the Mechanism and Selectivity of the 1,3 Dipolar Cycloaddition Reaction of N-Methyl-C-(2-Furyl) Nitrone with Activated Alkenes

Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

Abstract:

We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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3691 The History of the Birth of Tunisian Higher Accounting Education

Authors: Rim Khemiri, Mariam Dammak

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The aim of this study is to trace the historical evolution of Tunisian higher accounting education and to understand and highlight the circumstances of its birth and its development. A documentary study (archival documents, official documents, public speeches, etc.), as well as semi-directive interviews with key actors, were carried out as part of this research work. These interviews aim to fill a lack of information on this subject and to confirm events addressed by other sources, but for which it lacks the elements necessary for a good understanding. After having put forward the specificities of the Tunisian context, we will, first of all, proceed to a review of the literature related to our theme in various contexts of the world. Then, we will present the evolution of the accounting curriculum by highlighting the circumstances of its birth and those of the successive reforms led by the Tunisian government. The study of higher accounting education in Tunisia and its evolution has several interests. The first lies in understanding the circumstances of its birth and its evolution in relation to the historical, socio-economic, and political context of the country. The second is to propose a reading grid that allows an understanding of the reforms that led to the university accountancy accounting course as we know it today. And, the third, aims to complete the literature on the processes of evolution of higher education accounting, by treating a different context, in order to provide additional knowledge necessary to compare experiences in this area around the world.

Keywords: accounting history, higher accounting education, socio-economic and political context, Tunisian context

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3690 Coarse-Grained Molecular Simulations to Estimate Thermophysical Properties of Phase Equilibria

Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

Abstract:

Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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3689 Molecular Electrostatic Potential in Z-3N(2-Ethoxyphenyl), 2-N'(2-Ethoxyphenyl) Imino Thiazolidin-4-one Molecule by Ab Initio and DFT Methods

Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

Abstract:

In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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3688 Evolution of Sustainable Municipal Solid Waste Management in Nigeria: Lagos Case Study

Authors: Chinedu Bevis Dibia, Hom Nath Dhakal

Abstract:

Effective waste management in sub-Saharan Africa has been identified as a means of resolving the wicked problems posed by climate change. Municipal solid waste management in Nigeria could be argued to be ineffective and unsustainable, despite the tag of sustainable ascribed to most municipalities’ waste management. Relatively, few studies have enquired on the evolution of Sustainable Municipal Waste Management (SMWM) in Nigeria. The main objective of this research is to examine the evolution of SMWM in Nigeria using Lagos state as a case study. A qualitative method was used as methodology, soft systems analysis is the main tool of evaluation. Results indicated that effective policy implementation and management is the main challenge to the proper evolution of SMWM. These findings highlight the relevance of effective stakeholder’s engagement and management, policy consistency as major determinants in SMWM.

Keywords: high income localities, low middle income localities, SMWM, upper middle income localities, waste collection, waste disposal

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3687 Identifying Network Subgraph-Associated Essential Genes in Molecular Networks

Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

Abstract:

Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

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3686 Bioinformatic Approaches in Population Genetics and Phylogenetic Studies

Authors: Masoud Sheidai

Abstract:

Biologists with a special field of population genetics and phylogeny have different research tasks such as populations’ genetic variability and divergence, species relatedness, the evolution of genetic and morphological characters, and identification of DNA SNPs with adaptive potential. To tackle these problems and reach a concise conclusion, they must use the proper and efficient statistical and bioinformatic methods as well as suitable genetic and morphological characteristics. In recent years application of different bioinformatic and statistical methods, which are based on various well-documented assumptions, are the proper analytical tools in the hands of researchers. The species delineation is usually carried out with the use of different clustering methods like K-means clustering based on proper distance measures according to the studied features of organisms. A well-defined species are assumed to be separated from the other taxa by molecular barcodes. The species relationships are studied by using molecular markers, which are analyzed by different analytical methods like multidimensional scaling (MDS) and principal coordinate analysis (PCoA). The species population structuring and genetic divergence are usually investigated by PCoA and PCA methods and a network diagram. These are based on bootstrapping of data. The Association of different genes and DNA sequences to ecological and geographical variables is determined by LFMM (Latent factor mixed model) and redundancy analysis (RDA), which are based on Bayesian and distance methods. Molecular and morphological differentiating characters in the studied species may be identified by linear discriminant analysis (DA) and discriminant analysis of principal components (DAPC). We shall illustrate these methods and related conclusions by giving examples from different edible and medicinal plant species.

Keywords: GWAS analysis, K-Means clustering, LFMM, multidimensional scaling, redundancy analysis

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