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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
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESIS, CHARACTERIZATION, AND STUDY THE BIOLOGICAL ACTIVITY OF SOME SCHIFF'S BASES, AND 1,3 - OXAZEPINE COMPOUNDS DERIVED FROM SULFAMETHOXAZOLE DRUG: SYNTHESIS, CHARACTERIZATION, AND STUDY THE BIOLOGICAL ACTIVITY OF SOME SCHIFF'S BASES, AND 1,3 - OXAZEPINE COMPOUNDS DERIVED FROM SULFAMETHOXAZOLE DRUG
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This study including synthesis of some new Schiff bases compounds [16] from the reaction of Sulfamethoxazole drug with some aromatic aldehydes in classical Schiff base method then treatment Schiff  bases with succinic anhydride to get oxazepines rings [7-11]These derivatives were characterized by melting point, FTIR, 1H NMR and mass spectra. Some of synthesized compounds were evaluated in vitro for their antibacterial activities against three kinds of pathogenic strains Staphylococcus aureus, Escherichia coli

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Publication Date
Tue Jan 01 2019
Journal Name
Current Research In Microbiology And Biotechnology
Detection of Anti-rubella virus, Cytomegalovirus and Chlamydia pneumonia antibodies in patients with type I diabetes mellitus
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Type-1 diabetes is defined as destruction of pancreatic beta cell, virus and bacteria are some environmental factor for this disease. The study included 25 patients with type-1 diabetes mellitus aged between 8 – 25 years from Baghdad hospital and 20 healthy persons as control group. Anti-rubella IgG and IgM, anti-Chlamydia pneumonia IgG and IgM were measured by ELISA technique while anti-CMV antibody were measured by immunofluorescence technique. The aim of current study was to know the trigger factor for type-1 diabetes. There were significant differences (P<0.05) between studied groups according to parameters and the results lead to suggest that Chlamydia pneumonia, CMV and rubella virus may trigger type-1 diabetes mellitus in Iraqi pat

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Publication Date
Sun Jan 08 2023
Journal Name
Journal Of Planner And Development
Social sustainability in vertical housing complexes/study area: Al Salam Haiy
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Living in sustainable residential place is one of the most important factors affecting the quality of life in neighborhood complex within the vertical housing complexes. This research focuses on indicators of social sustainability because of their effective impact in achieving a good quality of life . The most prominent of these indicators include: (social interaction, neighborhood grouped and trust, social cohesion, security and safety, privacy, connectivity opportunities for meeting and , and community participation, and cultural diversity). This was done through a questionnaire (for the residents of the Al-Salam residential complex in the city of Baghdad), and the form includes a set of questions related to indicators of social sustai

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
In Silico Characterization of a Cyclin Dependent Kinase -A (CDKA) and its Coding Gene in some Oryza Species
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Rice (Oryza sativa) is a fundamental food for the majority of world population. Cyclin Dependent Kinase -A (CDKA) accelerates transition through different stages of cell cycle and contributes in gametes formation. In the present investigation, a CDKA encoding gene along with the corresponding protein were characterized in O. sativa Indica Group, O. glaberrimaO. barthii, O. brachyantha, O. glumipatula, O. longistaminata, O. meridionalis, O. nivara, O. punctata and O. rufipogon using in silico analyses. The results reflected little variation in most species except O. longistaminata and O. brachyantha. Compared with the remaining species, O. longistaminata

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of Novel N-Substituted Dimethylmaleimidyl Esters and Their Applications as Plasticizers for Poly(Vinyl Chloride)
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Three N-(hydroxylphenyl) dimethylmaleimides were directly prepared in good yields (81-86)% from the reaction of dimethylmaleic anhydride with amino phenols. The prepared imides were esterified to the corresponding benzoates, methacrylates and cinnamates via their reaction with different acid chlorides in the presence of triethylamine. The prepared esters were tested as plasticizers for PVC via preparing of thirty six samples of PVC with the prepared esters in certain weight ratio followed by recording their softening points. Comparison the results with the universal plasticizers for PVC (DOP) and (DBP) indicated that the prepared esters in general have high plasticizing efficiency.

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Publication Date
Mon Jan 02 2017
Journal Name
Al-academy
Style and the jump in industrial product design - a comparative study
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Find cares studying ways in the development of industrial products and designs: the way the progressive development (how typical) and root development (jump design), was the aim of the research: to determine the effectiveness of the pattern and the jump in the development of designs and industrial products. After a process of analysis of a sample of research and two models of contemporary household electrical appliances, it was reached a set of findings and conclusions including:1-leaping designs changed a lot of entrenched perceptions of the user on how the product works and its use and the size and shape of the product, revealing him about the possibilities of sophisticated relationships with the product, while keeping the typical desi

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Publication Date
Tue Jun 30 2015
Journal Name
Al-kindy College Medical Journal
Serum anti-Mullerian hormone level as a marker of polycystic ovarian syndrome in Iraqi women
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Background: Polycystic ovarian syndrome is one of the common gynaecological diseases encountered nowadays in the gynaecological clinic. Many criteria and diagnostic test had been evolved to be used with different classifications methods.Objectives: The present study aimed to measure the anti-mullerian hormone levels in serum of the women with Polycystic Ovary Syndrome and to test the possibility that if it can be used as a marker for diagnosis of polycystic ovary syndrome patients.Methods: A cross sectional study that had been conductedat Kamal AL-Samaraee Hospital, AL-Suwayrah Hospital andAl-Elwiya Maternity Teaching Hospital during the periodfrom July, 1st, 2013 – Jan. 1st, 2014. Where forty women withPolycystic ovarian syndrome (wit

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Publication Date
Thu Jun 25 2020
Journal Name
Scientific Reports
Lysophosphatidylcholine acyltransferase 2 (LPCAT2) co-localises with TLR4 and regulates macrophage inflammatory gene expression in response to LPS
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Despite extensive investigations, an effective treatment for sepsis remains elusive and a better understanding of the inflammatory response to infection is required to identify potential new targets for therapy. In this study we have used RNAi technology to show, for the first time, that the inducible lysophosphatidylcholine acyltransferase 2 (LPCAT2) plays a key role in macrophage inflammatory gene expression in response to stimulation with bacterial ligands. Using siRNA- or shRNA-mediated knockdown, we demonstrate that, in contrast to the constitutive LPCAT1, LPCAT2 is required for macrophage cytokine gene expression and release in response to TLR4 and TLR2 ligand stimulation but not for TLR-independent stimuli. In addition, cells transfe

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Publication Date
Fri Jun 01 2012
Journal Name
Almustansiriyah Journal Of Pharmaceutical Sciences (ajps)
Levels of Some Pro-inflammatory Cytokines in Pregnant Women with Polycystic Ovary Syndrome
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The objective of this study is to determine levels of some pro-inflammatory cytokines (IL-12 and SIL-2R) in pregnant women with polycystic ovary syndrome (PCOS) and also to determine incidence of spontaneous abortion during first trimester in pregnant women with PCOS compared with non-PCOS pregnant women. This Study was performed on (93) women, consisted of: 1- (63) pregnant women during the first trimester, which included:A- (33)PCOS pregnant women and subdivided into the following groups: (20) successful pregnant PCOS, (7) blighted Ovum PCOS and (6) missed abortion PCOS. B- (30) non-PCOS pregnant women, which included: (27) successful pregnant control and (3) non-PCOS pregnant women were withdrawn from this study because of their abortion

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Publication Date
Sun May 10 2020
Journal Name
Baghdad Science Journal
In Silico Analysis of Regulatory Elements of the Vitamin D Receptor
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Vitamin D receptor (VDR) is a nuclear transcription factor that controls gene expression. Its impaired expression was found to be related to different diseases. VDR also acts as a regulator of different pathways including differentiation, inflammation, calcium and phosphate absorption, etc. but there is no sufficient knowledge about the regulation of the gene itself. Therefore, a better understanding of the genetic and epigenetic factors regulating the VDR may facilitate the improvement of strategies for the prevention and treatment of diseases associated with dysregulation of VDR. In the present investigation, a set of databases and methods were used to identify putative functional elements in the VDR locus. Histone modifications, CpG I

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