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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
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
Mon Dec 24 2018
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
ROCK SLOPE FAILURE BLOCKS AND THEIR RELATION TO TECTONIC ACTIVITY: A CASE STUDY IN 3B HIGHWAY, XUATHOA AREA, BACKAN PROVINCE, VIETNAM
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    This paper presents the results of the slope failure analyses from fracture distributions and their relation to tectonic activity; the analytical results have indicated that the phenomena of plane failure, wedge failure and toppling failure can occur at almost of the survey sites within the study area.

 

    The statistical data show that the fracture orientation mainly develop in the E-W, N-S and NW-SE due to the influence of tectonic activity. The occurrence of them together with the rock slope surface orientation has formed plane failure on the slope surface of the 3B highway in the E-W direction and the types of wedge failure and toppling failure on the slope surface of the highw

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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Influence of electrodes area ratios and the discharge volume in RF capacitively coupled plasma
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Experimental results on harmonic distortions in 13.56 MHz RF Argon glow discharge using different grounded electrodes areas and electrodes spacing are presented. The experiment is carried out at four pressure values. RF power values used are between 20 and 90 watts. The results indicate significant increase in distortions at two specific values of the cone angle enclosing the two electrodes within its geometrical volume. The computation of the cone head angle gave the symmetry discharge or asymmetry as well as when the angle is small the condition is near symmetry discharge associated with decrease in the nonlinearity.

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Publication Date
Mon Jan 01 2024
Journal Name
Communications In Mathematical Biology And Neuroscience
The contribution of amensalism and parasitism in the three-species ecological system's dynamic
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Publication Date
Wed Jan 01 2020
Journal Name
Archives Of Clinical Infectious Diseases
Toxoplasmosis and Risk of Endothelial Dysfunction: Role of Oxidative Stress and Pro-Inflammatory Mediators
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Background: Infection with Toxoplasma gondii (T. gondii) leads to activation of T-helper cells (Th-1 and Th-2) which are involved in the synthesis and release of different cytokines which may lead to endothelial dysfunction. Objectives: To evaluate the endothelial function in patients with acute toxoplasmosis. Methods: This case-control study involved 31 patients with toxoplasmosis aged 19 - 47 years matched with 20 healthy subjects. Anti-T. gondii antibody (IgG, IgM, IgA) was determined by direct antigen-antibody reaction. Interleukin-6(IL-6), endothelin-1 (ET-1) and human malondialdehyde (MDA) serum levels were measured. Results: IgM, IgG and IgA levels were high in the infected patients compared with controls (P < 0.01). Furthermore, IL-

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Publication Date
Sat Jul 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Environmental Compatibility of the Suggested New Cities Study Area -Samawah New City
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Abstract<p>The research presented the experience of creating a new sustainable city, and this experience of establishing an Eco-City (Environmentally friendly) is considered the first experience in Iraq. The current study stressed the importance of the need for environmental planning in the early stages of planning new cities based on realism in planning, design and implementation. Subsequently, that aims to preserve the ecosystem, which is difficult to compensate if degraded or polluted. The research incorporated environmental planning indicators within sustainable urban planning (Reliance on generating electric power that is based on clean and renewable energy sources, Availability of public t</p> ... Show More
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Publication Date
Mon Aug 01 2011
Journal Name
Journal Of Engineering
PHOTO DYNAMIC THERAPY (PDT) WITH BIOLOGICAL TISSUES USING ND:GLASS LASER
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A Photo Dynamic Therapy (PDT) is a technique which is used with Laser to treat many of cancer
tissues. This paper deals with the relatively new therapeutic technique (PDT) with pulsed Nd:glass Laser
which was applied to human soft tissues (Ovary and Kidney tissues), and to the hard tissues (freshly
extracted human teeth), with power density of 280 watt/mm2 and exposure time 330 usec. Different
dyes (Blue, methylene, eosin, and orange) were applied to the area before irradiation to study the effect
of the pigments on the laser interaction with biological tissues. The zone of treatment (Z-necrosis) with
aid of MATLAB was determined. The relationship of zone of treatment with exposure time,
accumulated damage and fracti

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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of The College Of Languages (jcl)
A Feminist Stylistic Analysis of Anti-feminist Poetry in English and Arabic
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Language plays a major role in all aspects of life. Communication is regarded as the most important of these aspects, as language is used on a daily basis by humanity either in written or spoken forms. Language is also regarded as the main factor of exchanging peoples’ cultures and traditions and in handing down these attributes from generation to generation. Thus, language is a fundamental element in identifying peoples’ ideologies and traditions in the past and the present. Despite these facts, the feminist linguists have objections to some of the language structures, demonstrating that language is gender biased to men. That is, language promotes patriarchal values. This pushed towards developing extensive studies to substantiate s

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Publication Date
Wed Dec 15 2021
Journal Name
Al-adab Journal
A Feminist Rhetorical Analysis of Anti-feminist Poetry in English and Arabic
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