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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 Jul 01 2021
Journal Name
Iraqi Journal Of Science
The Influence of NMI against Modularity in Community Detection Problem: A Case Study for Unsigned and Signed Networks
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Community detection is useful for better understanding the structure of complex networks. It aids in the extraction of the required information from such networks and has a vital role in different fields that range from healthcare to regional geography, economics, human interactions, and mobility. The method for detecting the structure of communities involves the partitioning of complex networks into groups of nodes, with extensive connections within community and sparse connections with other communities. In the literature, two main measures, namely the Modularity (Q) and Normalized Mutual Information (NMI) have been used for evaluating the validation and quality of the detected community structures. Although many optimization algo

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Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Pharmacological Effects of Kappa Carrageenan on Different Human Cell Lines and Genomic DNA: An in vitro study
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Carrageenan extract is a compound of sulfated polyglycan that is taken out from red seaweeds. Being hydrocolloid in nature, carrageenan has gelling, emulsifying and thickening properties allowing it to be commonly used in the oral healthcare products and cosmetics. Due to its bioactive compounds, carrageenan has been shown to have antimicrobial, antiviral, and antitumor properties. The purpose of this work is to study the probable use of carrageenan on the diseases that are related to oral cavity and on the genomic DNA in in vitro experimental model

In this study, the effects of k-carrageenan on four different cell lines related to the cancer and normal cells which cultured on selective media were done. Moreover, the eff

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
VISUAL CONTAMINATION WITH RANDOM ADVERTISEMENTS AND THE POSSIBILITY OF APPLYING FINES TO THEIR OWNERS: VISUAL CONTAMINATION WITH RANDOM ADVERTISEMENTS AND THE POSSIBILITY OF APPLYING FINES TO THEIR OWNERS
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Baghdad governorate has many areas of distinctive architectural and architectural character, which are heritage and valuable areas that we must preserve and take care of. But we see many manifestations of it, which have a negative impact on buildings, areas and roads, so that they distort the view and thus lead to visual pollution in general. The research examined the visual pollution from random advertising, which stretched buildings, walls, electricity poles and sidewalks. The study covered different areas of al-Karkh and al-Rassafa (Jadreya Bridge, Nation Square, Jordan Square, alkindy Street)Most of the distortions were the result of non-removable posters, Handwriting, election candidate adve

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
The Effective M3Y Residual Interaction In 41Ca As a Nuclear Diffraction Grating of Electrons
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The total and individual multipole moments of  magnetic electron scattering form factors in 41Ca  have been investigated using a widely successful model which is the nuclear shell model configurations keeping in mind of 1f7/2 subshell as an L-S shell and Millinar, Baymann, Zamick as L-S shell (F7MBZ) to give the model space  wave vector. Also, harmonic oscillator wave functions have been used as wave function of a single particle in 1f7/2  shell. Nucleus 40Ca as core closed and Core polarization effects have been used as a corrective with first order correction concept to basic computation of L-S shell and the excitement energy has been implemented with 2ћω. The

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Publication Date
Sat Jun 30 2018
Journal Name
College Of Islamic Sciences
Narrative narration in the poetry of Mohammed Abdul Muttalib   (Top poem as a model)
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Poets of the age since ancient times to recount the events of their adventures in a fun story style in which the elements of the story of personalities, time and place, and we do not mean this modern art technique (poetic story) as it is now, but was aimed at the pleasures of the other receiving because it is the rule of the quality of literary output, Other times the narrative of events inspired by his broad imagination and this mixing indicates the story's involvement with Arabic poetry to be (poetic story) and this depends entirely on addressing the poet to the recipient, and requires in this narrative to be familiar with the elements of influence and suspense in the other or turned into a monotonous and dull narrative Influential, un

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Publication Date
Fri Dec 15 2023
Journal Name
Al-academy
Phenomenology as an approach to seeing the aesthetics of ugliness in contemporary art designs
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With a descriptive and analytical approach, it discusses the concept of phenomenology as an approach to seeing the aesthetics of ugliness as one of the concepts associated with the aesthetic experience in contemporary art designs, as it is the result of communication between artistic production and the recipient, which leads to creating a state of aesthetic pleasure. A phenomenological method is used to uncover the aesthetics of ugly and to connect ugliness and beauty since ugliness in aesthetics incorporates beauty as a modern aesthetic vision from the phenomenological perspective. The study investigated aesthetics as a phenomenon of perception, sensory knowledge, and the aesthetic response to the production of designs in contemporary a

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Publication Date
Fri Apr 18 2014
Journal Name
Journal Of Advances In Chemistry
Anastatica Hierochuntica L. Used As an Alternative of Conjugated Estrogen (Premarin) in Rabbit Females
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There are risks and benefits with all medicines and estrogen replacement is no exception. In fact, estrogen replacement is one of the most controversial topics in Endocrinology. Anastatica hierochuntica L. is a popular treatment for the management of female reproductive disorders. The present research highlights the effect of aqueous extract of plant against conjugated estrogen(Premarin) in rabbits. Femal oryciolagus cuniculus rabbits were divided into four groups: the 1 st group, rabbits were orally administered (using a feeding solution )with daily dose(5 mL distilled water)for two months, the 2nd group, the rabbits were treated with conjugated estrogen (50 µg/kg b.w, body weight )for one month. The 3rd group, the rabbits were treated w

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
PERSUASION IN BLURBS AS AN ADVERTISING DISCOURSE (AN EXTRACTED RESEARCH OF MASTER DEGREE LETTER)
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It is a well-known fact that publishing companies spend much money, time and energy in designing their book covers to attract potential customers. As the first thing people do when they buy or intend to buy a book is looking at its front cover. However, if there is a need to know more about the book, people usually look at the information on its back cover. This paper attempts to explore the persuasive function of blurbs beyond the constraints of the academic domain and consequently their connection with advertising discourse in two main sections: The first presents the concept of blurb and its structure while the second defines persuasion and shows the most prominent strategiesused in blurbs. Finally, this paper gives the conclusion tha

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Engineering Science And Technology
The feasibility of using styrene-butadiene-styrene (SBS) as modifier in Iraqi bituminous binder
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The increase in the number of trucks and other heavy vehicles in Iraqi highways lead to cracking and deteriorations in the flexible highway. The use of polymermodified asphalt may solve this problem to match the required performance standards. This study investigates the effects of styrene-butadiene-styrene (SBS) polymer on the performance behaviour of Iraqi bitumen binder. The characteristics of bitumen binder were analysed to observe the compatibility of bitumen with SBS polymer. The bitumen binder was mixed with three different contents of SBS (4%, 4.5%, and 5%) by weight of asphalt cement. Viscosity tests were conducted on the SBS polymer-modified asphalt at 135 oC and 165 oC in addition to conventional binder tests. The prepar

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Scopus
Publication Date
Fri Apr 18 2014
Journal Name
Journal Of Advances In Chemistry
Anastatica Hierochuntica L. Used As an Alternative of Conjugated Estrogen (Premarin) in Rabbit Females
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Anastatica Hierochuntica L. Used As an Alternative of Conjugated Estrogen (Premarin) in Rabbit Females