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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 Dec 03 2017
Journal Name
Baghdad Science Journal
Synthesis of Silver Nanoparticles from Malva parviflora Extract and Effect on Ecto-5'- Nucleotidase(5'-NT), ADA and AMPDA Enzymes in Sera of Patients with Arthrosclerosis
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The present research included synthesis of silver nanoparticle from(1*10-3,1*10-4 and1*10-5) M aqueous AgNO3 solution through the extract of M.parviflora reducing agent. In the process of synthesizing silver nanoparticles we detected a rapid reduction of silver ions leading to the formation of stable crystalline silver nanoparticles in the solution.

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Publication Date
Thu Jun 27 2024
Journal Name
Iraqi Journal Of Pharmaceutical Sciences
Synthesis, Characterization and Anticancer Activity of Chitosan Schiff Base / PEG Blend Doped with Gold and Silver Nanoparticles in Treatment of Breast Cancer Cell Line MCF-7
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In the present study, chitosan Schiff base has been prepared from chitosan reaction with p-chloro benzaldehyde. The AuNPs and AgNPs were manufactured by extract of onion peels as a reducing agent. The AuNPs and AgNPs that have been synthesized were characterized through UV-vis spectroscopy, XRD analyses and SEM microscopy. The polymer blends of the chitosan / PEG has been prepared by using the approach of solution casting. Chitosan Schiff base / PEG Au and Ag nanocomposites were synthesized, nanocomposites and polymer blends have been characterized by FTIR which confirm the formation of Schiff base by revealing a new band of absorption at 1693 cm-1 as a result of the (C=N) imine group. FESEM, DSC and TGA confirm the thermal stability

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Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Applying the substance-field model mechanism to problem solving in industrial product design: محمد علي حسين القيسي
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  Problem solving methods and mechanisms contribute to facilitating human life by providing tools to solve simple and complex daily problems. These mechanisms have been essential tools for professional designers and design students in solving design problems.
This research dealt with one of those mechanisms, which is the (the substance-field model model), as it has been mentioning that this mechanism is characterized by the difficulty of its application, which formed the main research problem. In home gardens (the sub-problem of research), an analysis of this problem was applied and then a solution was found to address it. The researcher used the 3dsmax program to implement the proposed design.
The most important research res

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Publication Date
Sun Jul 02 2017
Journal Name
Journal Of Educational And Psychological Researches
The effectiveness of instructional design according to whole brain theory of Herman in the achievement of chemistry of the fifth scientific students
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The research aimed to identify the effectiveness of instructional design according to whole brain theory of Herman in the achievement of chemistry at the fifth scientific students at a secondary school of the General Directorate for Educational in Diyala / Baladruz in Iraq. The research sample Consisted of (57 student, (29) students as experimental group studied according to instructional design strategies for whole brain theory of Herrmann and (28) a student as a control group studied by the usual way for two semesters, a prepared achievement test as article and objective type of multiple choice, the coefficient stability of alpha-Cronbach equation reached (0.86). The research Results showed the presence of a statistically significant d

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Publication Date
Tue Jun 15 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparative Study of Liver Function and Rh Blood Group between both Physiological and Pathological Neonatal Jaundice
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Abstract

Backgrounds: Jaundice occurs in most newborn due to increased bilirubin concentration. Jaundice is observed during the first week after birth in approximately 60% of term neonates. A high level of bilirubin is neurotoxic and may cause neonatal kernicterus, auditory neuropathy or death.

Objectives: to compare the Rh group compatibility, serum bilirubin (total and direct), serum albumin and several liver enzymes between physiological and pathological neonatal jaundice

Materials and Methods: A cross sectional study for one hundred neonates with jaundice divided into group 1: 50 newborns with physiological jaundice, Group 2: 50 newborns with

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Publication Date
Sun Jan 01 2023
Journal Name
Health Science Reports
Correlation of amyloid and ameloblast‐associated proteins to odontogenic cysts and tumors: A cross‐sectional study
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Abstract<sec><title>Background and Aims

Odontogenic cysts and tumors often form hard and soft structures that resemble odontogenesis. It is well known that amyloid is produced in Pindborg tumors; however, it is still debatable whether it is also formed in other odontogenic tumors and cysts. This study aimed to detect the presence of amyloid in different odontogenic cysts and tumors in correlation to matrix proteins secreted during enamel formation; namely amelogenin and odontogenic ameloblast‐associated protein.

Methods

This study included formalin fixed paraffin embedded tissue blocks of 106 different types of odontogenic

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Synthesis and Study the Structure, electrical and optical properties of Bi2-xCdxSr2Ca2Cu3O10+ δ thin film Superconductors
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Fri Oct 01 2021
Journal Name
Journal Of Engineering
Analytical and Experimental Study of the Piles Cap Normal and Light Weight Aerated Concrete: Literature Review
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The main objective of this study is to understand the work of the pile caps made of lightweight aerated foam concrete and study the many factors affecting the ability and the capacity of the shear. The study was done by analyzing previous practical and theoretical experiences on the reinforced concrete pile caps. The previous practical results indicated that all specimens failed by shear diagonal compression or tension modes except one specimen that failed flexural-shear mode. Based on test specimens' practical results and behavior, some theoretical methods for estimating the ultimate strength of reinforced concrete pile caps have been recommended, some of which evolved into the design documents available on the subject.

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Publication Date
Sat Oct 26 2024
Journal Name
Zac Conference Series: Social Sciences And Humanities
A Comparative Study of Postwar Literature (Iranian Defense and Vietnam’s War) a Komunyakaa’s and Aminpour’s Poems
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The comparative study tries to find the common points in two different authors’ works and in this kind of studying so many other common but the hidden points may be revealed. Postwar literature is somehow one of the best literary genres for finding the common factors and features that the poets have tried to present in their works elements such as desire to be winner, cruelty, inhumanity, and absurdity of the war.  The Iranian poet late Qaisar Aminpour(1961-2007)  and Yusef Komunyakaa ( 1947) from  Bogalusa, Louisiana, are among the great American and Iranian  poets whose works so many times have been  interpreted and analyzed. The finding the outstanding and the most important points and themes in the postwar poems of these

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