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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 Jun 06 2021
Journal Name
University Of Baghdad
Synthesis, characterization, biological activity and thermal study of metal complexes with new ligands derived from succinyl chloride
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Publication Date
Thu Jan 21 2021
Journal Name
Iop Conf. Series: Materials Science And Engineering
Synthesis, spectroscopic study, biological activity and dyeing application of curcumin - Schiff base with various metal ions complexes
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A tetradentate (N2O2) Schiff base (H2Ldfm) was successfully synthesized via condensation of curcumin / diferuloylmethane (dfm) and L-leucine amino acid (HL). There were three different methods that used for synthesizing H2Ldfm; (refluxing, grading, and fusion). Ten different metal complexes were also successfully synthesized by combination of the Schiff base (H2Ldfm) and 1,10-phenanthroline (phen) ligand to form a hexadentate (N4O2) mixed ligands (Ldfm , phen) with ten different metal salts (M) where{ M= Al(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Ag(I), Cd(II), Hg(II), and Pb(II)}. The molar ratio of reactants was (1:1:1) (M: H2Ldfm : phen). The new Schiff base and its new complexes were characterized by different physicochemical tec

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Publication Date
Wed Jun 20 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me

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Publication Date
Wed Apr 01 2020
Journal Name
Civil Engineering Journal
Model Development for the Prediction of the Resilient Modulus of Warm Mix Asphalt
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Increasing material prices coupled with the emission of hazardous gases through the production and construction of Hot Mix Asphalt (HMA) has driven a strong movement toward the adoption of sustainable construction technology. Warm Mix Asphalt (WMA) is considered relatively a new technology, which enables the production and compaction of asphalt concrete mixtures at temperatures 15-40 °C lower than that of traditional hot mix asphalt. The Resilient modulus (Mr) which can be defined as the ratio of axial pulsating stress to the corresponding recoverable strain, is used to evaluate the relative quality of materials as well as to generate input for pavement design or pavement evaluation and analysis. Based on the aforementioned preface, it is

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Publication Date
Mon Sep 02 2024
Journal Name
المجلة السياسية والدولية
Strategies for international negotiation with uncooperative countries: North Korea as an example
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Notwithstanding the importance of international cooperation as the other facet of international interactions, a strategy of conflict resolution, a maintainer of international peace and security, its provision in the United Nations conventions, as an objective of the United Nations after the international peace and security, however, the recognition of international cooperation has not been underlined by global, intellectual think tanks. While realism emphasized on the state's role in achieving international cooperation to ensure mutual and multilateral interests, liberalism focused on the role of international organizations in building such cooperation. Additionally, constructivist approaches developed other sub-variables to contribute to t

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Publication Date
Mon Jul 01 2024
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Serum CXCL 9 as a Potential Biomarker for Patients with Ulcerative Colitis
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Background: Ulcerative colitis (UC) is an inflammatory bowel disease restricted to the large intestine, characterized by superficial ulceration. It is a progressive and chronic disease requiring long-term treatment. Although its etiology remains unknown, it is suggested that environmental factors influence genetically susceptible individuals, leading to the onset of the disease. (C-X-C) ligand 9 is a chemokine that belongs to the CXC chemokine family, it plays a role in the differentiation of immune cells such as cytotoxic lymphocytes, natural killer T cells, and macrophages. Its interaction with its corresponding receptor CXCR3 which is expressed by a variety of cells such as effector T cells, CD8+ cytotoxic T cells, and macrophage

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Publication Date
Tue May 03 2022
Journal Name
Teikyo Medical Journal
Tooth agenesis and palatal dimensions associated with craniofacial deformity- Cone Beam Computed Tomography based study
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Cleft / palate is one of the common congenital deformities in craniofacial region, associated with different types of dental anomalies like (Tooth agenesis, impaction, and supernumerary teeth) with marked changes in palatal dimensions. This study aimed to determine the prevalence of teeth agenesis and dental anomalies in cleft lip/palate patients using CBCT, and to compare the palatal dimension of cleft group with control subjects. Twenty-eight cleft cases collected during the period from 2015 to 2022, CBCT images evaluated, the study sample classified into two groups (14 bilateral and 14 unilateral cleft lip/palate) and the non-cleft control group (14 CBCT images). The presence of dental anomalies was assessed in relation to clef

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Publication Date
Tue May 01 2012
Journal Name
Journal Of Engineering
Study on wind loads coefficients and flow field characteristics around the parabolic trough with stiffeners
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wind load coefficient

Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
Experimental Study on Double-Pass Solar Air Heater with and without using Phase Change Material
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In this paper, an experimental study was conducted to enhance the thermal performance of a double-pass solar air heater (SAH) using phase change material (PCM) for thermal storage at climatic conditions of Baghdad city - Iraq. The double-pass solar air heater integrated with thermal storage system was manufactured and tested to ensure that the air heating reserved after the absence of the sun. The rectangular cavity filled with paraffin wax was used as a latent heat storage and incorporated into the lower channel of solar air heater. Experiments were carried out to evaluate the charging and discharging characteristics of two similar designed solar air collectors with and without using phase change material at a constant

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Publication Date
Sun Sep 27 2020
Journal Name
Journal Of The College Of Education For Women
Problems Facing Working Women in the Labor Market (The Mall) as a Model:a Field Study in Al-RusafaArea/ Baghdad
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Most studies and research have tried to shed light on unemployment and employment in general, with less focus on the problems facing working women and the resulting social and economic consequences that threaten their human and professional lives. For women, working is one of the basic necessities for the sustainability of human life, and it constitutes an essential axis for both sexes and through it. It also gives a person the status and social status where the individual finds a ready opportunity to practice his intentions and desires, test his abilities and talents, and achieve his ambitions. The availability of full employment in general and the joining of women to the labor market is an important and fundamental factor in the sustai

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