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Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K
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  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0

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Publication Date
Mon Oct 10 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)- diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t

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Publication Date
Sun Sep 25 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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Publication Date
Fri Feb 10 2023
Journal Name
Journal Of Applied Mathematics
The Dynamics of a Delayed Ecoepidemiological Model with Nonlinear Incidence Rate
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In this paper, the general framework for calculating the stability of equilibria, Hopf bifurcation of a delayed prey-predator system with an SI type of disease in the prey population, is investigated. The impact of the incubation period delay on disease transmission utilizing a nonlinear incidence rate was taken into account. For the purpose of explaining the predation process, a modified Holling type II functional response was used. First, the existence, uniform boundedness, and positivity of the solutions of the considered model system, along with the behavior of equilibria and the existence of Hopf bifurcation, are studied. The critical values of the delay parameter for which stability switches and the nature of the Hopf bifurcat

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Some K-Banhatti Polynomials of First Dominating David Derived Networks
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Chemical compounds, characteristics, and molecular structures are inevitably connected. Topological indices are numerical values connected with chemical molecular graphs that contribute to understanding a chemical compounds physical qualities, chemical reactivity, and biological activity. In this study, we have obtained some topological properties of the first dominating David derived (DDD) networks and computed several K-Banhatti polynomials of the first type of DDD.

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
New sizes of complete (k, 4)-arcs in PG(2,17)
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              In this paper, the packing problem for complete (  4)-arcs in  is partially solved. The minimum and the maximum sizes of complete (  4)-arcs in  are obtained. The idea that has been used to do this classification is based on using the algorithm introduced in Section 3 in this paper. Also, this paper establishes the connection between the projective geometry in terms of a complete ( , 4)-arc in  and the algebraic characteristics of a plane quartic curve over the field  represented by the number of its rational points and inflexion points. In addition, some sizes of complete (  6)-arcs in the projective plane of order thirteen are established, namely for  = 53, 54, 55, 56.

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Publication Date
Sun Sep 01 2019
Journal Name
Civil Engineering Journal
Simulation and Assessment of Groundwater for Domestic and Irrigation Uses
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The alluvial fan of Mandali located between latitude 30˚45’00” N longitude 45˚30’00” E in east of Diyala Governorate, Iraq. Thirty-five wells were identified in the study area with average depth of 84 m and estimated area of 21550 ha. A three-dimensional conceptual model was prepared by using GMS program. From wells cross sections, four geological layers have been identified. The hydraulic conductivity of these layers was calculated for steady state condition, where the water levels for nine wells distributed over the study area were observed at same time. Afterward, PEST facility in the GMS was used to estimate the aquifer hydraulic characteristics. Other characteristics such as storage coefficient and specific yield have

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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Characterization of Formazan Derivatives from Isoniazid and Study Their Antioxidant Activity and Molecular Docking
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Objective: Synthesis, Characterization of formazan derivatives and studies the antioxidant activity of prepared compounds and molecular docking. Methods: In this study, formazan compounds (III–XIV) were produced by combining Schiff base compounds (I), (II) with diazonium salts resulting from reactions of different aromatic amines with sodium nitrate in the presence of Con.HCl at 0–5°C. When isonicotinic acid hydrazide reacts with (N,N-dimethylbenzaldehyde, 4-hydroxy-3-methoxybenzaldehyde) in the presence glacial acetic acid as a solvent Schiff base compounds are created. Results: The prepared compounds were identified by FT-IR, 1H NMR, 13C NMR, then the antioxidant activity of the derivatives and molecular docking were studied. D

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Simulation and experimental study of Pin-Plate DC discharge plasma technique
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The present work intends to study of dc glow discharge were generated between pin (cathode) and a plate (anode) in Ar gas is performed using COMSOL were used to study electric field distribution along the axis of the discharge and also the distribution of electron density and electron temperature at constant pressure (P=.0.0mbar) and inter electrode distance (d=4 cm) at different applied voltage for both pin cathode system and plate anode and comparison with experimental results.

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
The Dynamics and Analysis of Stage-Structured Predator-Prey Model Involving Disease and Refuge in Prey Population
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Abstract<p>Start your abstract here the objective of this paper is to study the dynamical behaviour of an eco-epidemiological system. A prey-predator model involving infectious disease with refuge for prey population only, the (SI_) infectious disease is transmitted directly, within the prey species from external sources of the environment as well as, through direct contact between susceptible and infected individuals. Linear type of incidence rate is used to describe the transmission of infectious disease. While Holling type II of functional responses are adopted to describe the predation process of the susceptible and infected predator respectively. This model is represented mathematically by </p> ... Show More
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Publication Date
Mon Sep 18 2023
Journal Name
Communications In Mathematical Biology And Neuroscience
Contribution of hunting cooperation and antipredator behavior to the dynamics of the harvested prey-predator system
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Fear, harvesting, hunting cooperation, and antipredator behavior are all important subjects in ecology. As a result, a modified Leslie-Gower prey-predator model containing these biological aspects is mathematically constructed, when the predation processes are described using the Beddington-DeAngelis type of functional response. The solution's positivity and boundedness are studied. The qualitative characteristics of the model are explored, including stability, persistence, and bifurcation analysis. To verify the gained theoretical findings and comprehend the consequences of modifying the system's parameters on their dynamical behavior, a detailed numerical investigation is carried out using MATLAB and Mathematica. It is discovered that the

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