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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Biotechnology Research Center
Evaluation of anti Epstien-Barr Virus antibodies in female patients with autoimmune hepatitis type-1
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Epstein-Barr Virus (EBV) infection is associated with broad spectrum of clinical manifestationsdepending on the immune status of the host, To analyze their possible role in the complication ofautoimmune hepatitis, we investigated (30) female patients with autoimmune hepatitis type-1 of(10-40)years and 25 healthy female of same ages(control groups). Both groups were carried outto measure the levels of EBV-CA IgM, IgG Ab, EBV-EA IgM, IgG Ab, and EBV-NA IgM, IgGAb using indirect immunoflourescent assay (IFAT).The prevalence of EBV-CA IgM, IgG Ab were(10%,20%) and EBV-EA IgM, IgG Ab were (10% and20%) respectively, while the prevalence ofEBV-NA IgG Ab was( 3.33%) and there are no prevalence of EBV-NA IgM Ab. There weresignificant differences (P

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Publication Date
Sat Jan 01 2022
Journal Name
Intelligent Automation & Soft Computing
A Novel Classification Method with Cubic Spline Interpolation
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Publication Date
Sat Aug 27 2022
Journal Name
International Journal Of Health Sciences
Heterocyclic compounds-based liquid crystals: Synthesis and mesomorphic properties
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A series of liquid crystals comprising a heterocyclics dihydro pyrrole and 1,2,3-triazole rings [VII]-[X] were synthesized by many steps starting from a reaction of 3,3'-dimethyl-[1,1'-biphenyl]- 4,4'-diamine with chloroacetyl chloride in a mixture of solutions DMF and TEA to synthesise the compounds [I], then the compounds [I] reacted with malononitrile in 1,4-dioxane and TEA solutions to produce compounds [II], then the first step is repeated with compound [II] where it reacted with chloroacetyl chloride in mixture of DMF and TEA to give compound [III], this compound reacted with sodium azide in the presence of sodium chloride and DMF as solvent to produce the compound [IV], which reacted with acrylic acid by a 1.3 dipolar reaction in sol

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
A Comparative Study of Single-Constraint Routing in Wireless Mesh Networks Using Different Dynamic Programming Algorithms
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Finding the shortest route in wireless mesh networks is an important aspect. Many techniques are used to solve this problem like dynamic programming, evolutionary algorithms, weighted-sum techniques, and others. In this paper, we use dynamic programming techniques to find the shortest path in wireless mesh networks due to their generality, reduction of complexity and facilitation of numerical computation, simplicity in incorporating constraints, and their onformity to the stochastic nature of some problems. The routing problem is a multi-objective optimization problem with some constraints such as path capacity and end-to-end delay. Single-constraint routing problems and solutions using Dijkstra, Bellman-Ford, and Floyd-Warshall algorith

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Publication Date
Mon Jul 01 2024
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Study of the Biological Activity of New Compounds Derived from 4-(5-Phenyl-1,3,4-oxadiazole-2-yl)aniline
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Publication Date
Fri Feb 19 2016
Journal Name
International Journal Of Pure And Applied Mathematics
THE ROLE OF DYNAMIC PROGRAMMING IN THE DISTRIBUTION OF INVESTMENT ALLOCATIONS BETWEEN PRODUCTION LINES WITH AN APPLICATION
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At present, the ability to promote national economy by adjusting to political, economic, and technological variables is one of the largest challenges faced by organization productivity. This challenge prompts changes in structure and line productivity, given that cash has not been invested. Thus, the management searches for investment opportunities that have achieved the optimum value of the annual increases in total output value of the production line workers in the laboratory. Therefore, the application of dynamic programming model is adopted in this study by addressing the division of investment expenditures to cope with market-dumping policy and to strive non-stop production at work.

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Civil Engineering And Technology
Prediction of bearing capacity, angle of internal friction, cohesion, and plasticity index using ANN (case study of Baghdad, Iraq)
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In the last few years, the use of artificial neural network analysis has increased, particularly, in geotechnical engineering problems and has demonstrated some success. In this research, artificial neural network analysis endeavors to predict the relationship between physical and mechanical properties of Baghdad soil by making different trials between standard penetration test, liquid limit, plastic limit, plasticity index, cohesion, angle of internal friction, and bearing capacity. The analysis revealed that the changes in natural water content and plastic limit have a great effect on the cohesion of soil and the angle of internal friction, respectively. . On the other hand, the liquid limit has a great impact on the bearing capacity and

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Civil Engineering And Technology
PREDICTION OF BEARING CAPACITY, ANGLE OF INTERNAL FRICTION, COHESION, AND PLASTICITY INDEX USING ANN (CASE STUDY OF BAGHDAD, IRAQ)
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In the last few years, the use of artificial neural network analysis has increased, particularly, in geotechnical engineering problems and has demonstrated some success. In this research, artificial neural network analysis endeavors to predict the relationship between physical and mechanical properties of Baghdad soil by making different trials between standard penetration test, liquid limit, plastic limit, plasticity index, cohesion, angle of internal friction, and bearing capacity. The analysis revealed that the changes in natural water content and plastic limit have a great effect on the cohesion of soil and the angle of internal friction, respectively. . On the other hand, the liquid limit has a great impact on the bearing capacity and

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Civil Engineering And Technology
PREDICTION OF BEARING CAPACITY, ANGLE OF INTERNAL FRICTION, COHESION, AND PLASTICITY INDEX USING ANN (CASE STUDY OF BAGHDAD, IRAQ).
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In the last few years, the use of artificial neural network analysis has increased, particularly, in geotechnical engineering problems and has demonstrated some success. In this research, artificial neural network analysis endeavors to predict the relationship between physical and mechanical properties of Baghdad soil by making different trials between standard penetration test, liquid limit, plastic limit, plasticity index, cohesion, angle of internal friction, and bearing capacity. The analysis revealed that the changes in natural water content and plastic limit have a great effect on the cohesion of soil and the angle of internal friction, respectively. . On the other hand, the liquid limit has a great impact on the bearing capacity and

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Publication Date
Fri Oct 16 2020
Journal Name
Int J Energy Res
Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds
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Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption

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