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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
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Laser Irradiation Effect on The Optical Properties of CoO<sub>2</sub>Thin Films deposited via Semi-Computerized Spraying System
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Abstract<p>In this paper deals with the effect laser irradiation on the optical properties of cobalt oxide (CoO<sub>2</sub>) thin films and that was prepared using semi computerized spray pyrolysis technique. The films deposited on glass substrate using such as an ideal value concentration of (0.02)M with a total volume of 100 ml. With substrate temperature was (350 C), spray rate (15 ml/min).The XRD diffraction given polycrystalline nature with Crystal system trigonal (hexagonal axes). The obtained films were irradiated by continuous green laser (532.8 nm) with power 140 mW for different time periods is 10 min,20min and 30min. The result was that the optical properties of cobalt oxide thin films affe</p> ... Show More
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Publication Date
Fri Jul 14 2023
Journal Name
International Journal Of Information Technology &amp; Decision Making
A Decision Modeling Approach for Data Acquisition Systems of the Vehicle Industry Based on Interval-Valued Linear Diophantine Fuzzy Set
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Modeling data acquisition systems (DASs) can support the vehicle industry in the development and design of sophisticated driver assistance systems. Modeling DASs on the basis of multiple criteria is considered as a multicriteria decision-making (MCDM) problem. Although literature reviews have provided models for DASs, the issue of imprecise, unclear, and ambiguous information remains unresolved. Compared with existing MCDM methods, the robustness of the fuzzy decision by opinion score method II (FDOSM II) and fuzzy weighted with zero inconsistency II (FWZIC II) is demonstrated for modeling the DASs. However, these methods are implemented in an intuitionistic fuzzy set environment that restricts the ability of experts to provide mem

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Publication Date
Mon Jun 05 2023
Journal Name
Al-khwarizmi Engineering Journal
Removal of Malachite Green from Aqueous Solution using Ficus Benjamina Activated Carbon-Nonmetal Oxide synthesized by pyro Carbonic Acid Microwave
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Activated carbon derived from Ficus Binjamina agro-waste synthesized by pyro carbonic acid microwave method and treated with silicon oxide (SiO2) was used to enhance the adsorption capability of the malachite green (MG) dye. Three factors of concentration of dye, time of mixing, and the amount of activated carbon with four levels were used to investigate their effect on the MG removal efficiency. The results show that 0.4 g/L dosage, 80 mg/L dye concentration, and 40 min adsorption duration were found as an optimum conditions for 99.13% removal efficiency. The results also reveal that Freundlich isotherm and the pseudo-second-order kinetic models were the best models to describe the equilibrium adsorption data.

 

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Publication Date
Fri Jun 30 2023
Journal Name
International Journal Of Intelligent Engineering And Systems
DeepFake Detection Improvement for Images Based on a Proposed Method for Local Binary Pattern of the Multiple-Channel Color Space
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DeepFake is a concern for celebrities and everyone because it is simple to create. DeepFake images, especially high-quality ones, are difficult to detect using people, local descriptors, and current approaches. On the other hand, video manipulation detection is more accessible than an image, which many state-of-the-art systems offer. Moreover, the detection of video manipulation depends entirely on its detection through images. Many worked on DeepFake detection in images, but they had complex mathematical calculations in preprocessing steps, and many limitations, including that the face must be in front, the eyes have to be open, and the mouth should be open with the appearance of teeth, etc. Also, the accuracy of their counterfeit detectio

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The Iraqi opposition press from The P.M. Yaseen Al-Hashimi second term till the death of king Ghazi ( 1935 – 1939 )
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At the beginning of 1935 theMinistry of (Yasin AL-Hashimi) was formed which was the result of the (Sulayikh)Conference .The new ministys policy was towards the authority of the one party and the exclusivity of power.The policy of (Yasin AL-Hashemi)has faced severe campaigns from the AL-Ekhaa and AL-Ahaly newspapers.The new ministry like its predecessor ministries . When it faces criticism from opposition newspapers .its shutting down newspapers and not accepting requests for them. Some opposition newspapers named Yassin AL-Hashemi (the dictator).Iraqi opposition newspapers have been neglected and deprived of press freedom although they were the main factor in educating the community and representing the public opinion of people . Lt appe

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Choosing the best method for estimating the survival function of inverse Gompertz distribution by using Integral mean squares error (IMSE)
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In this research , we study the inverse Gompertz distribution (IG) and estimate the  survival function of the distribution , and the survival function was evaluated using three methods (the Maximum likelihood, least squares, and percentiles estimators) and choosing the best method estimation ,as it was found that the best method for estimating the survival function is the squares-least method because it has the lowest IMSE and for all sample sizes

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Publication Date
Wed Dec 29 2021
Journal Name
Journal Of The College Of Education For Women
The Skills of Intended Meaning behind the Context when Reading Poetry among Fifth Grade Students- Literary Branch from Teachers’ Perspectives
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        The current research aims to investigate the skills of the intended meaning beyond the context when reading poetry among fifth literary students. To achieve the aim of the research, the researcher has followed the descriptive approach and used two tools: an open questionnaire that includes an inquiry about the skills of the intended meaning beyond the poetic context, and a closed questionnaire that were examined by the juries, and modified accordingly. Besides, its validity and stability were examined by applying the study on an exploratory sample of (15) teachers to reach its final version and determine the time required to answer it. Then, the researcher applied it on the research sample of (9

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Choosing the best method for estimating the survival function of inverse Gompertz distribution by using Integral mean squares error (IMSE)
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In this research , we study the inverse Gompertz distribution (IG) and estimate the  survival function of the distribution , and the survival function was evaluated using three methods (the Maximum likelihood, least squares, and percentiles estimators) and choosing the best method estimation ,as it was found that the best method for estimating the survival function is the squares-least method because it has the lowest IMSE and for all sample sizes

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Wed Mar 30 2022
Journal Name
Journal Of Educational And Psychological Researches
Analyzing the content of the two science books (the two chemistry units) for the intermediate stage according to environmental problems
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    The main goal of the current research is to know -Environmental problems included in the content of the two science books (chemistry units) for intermediate stage

A list of environmental problems had been prepared  and  consisting of (8) main areas which are (air and atmosphere pollution, water pollution, soil pollution, energy, disturbance of biodiversity and environmental balance, waste management, food and medicinal pollution, investment of mineral wealth). Of which (60) sub-problems,  at that time the researcher analyzed the two science books (two chemistry units) for the intermediate stage of the academic year (2020-2021) in light of the list that was prepared, and the validity and consisten

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