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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 Jan 25 2024
Journal Name
Biomedical Materials
Enhancing the therapeutic potential of curcumin: a novel nanoformulation for targeted anticancer therapy to colorectal cancer with reduced miR20a and miR21 expression
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Abstract<p>Curcumin (Cur) possesses remarkable pharmacological properties, including cardioprotective, neuroprotective, antimicrobial, and anticancer activities. However, the utilization of Cur in pharmaceuticals faces constraints owing to its inadequate water solubility and limited bioavailability. To overcome these hurdles, there has been notable focus on exploring innovative formulations, with nanobiotechnology emerging as a promising avenue to enhance the therapeutic effectiveness of these complex compounds. We report a novel safe, effective method for improving the incorporation of anticancer curcumin to induce apoptosis by reducing the expression levels of miR20a and miR21. The established</p> ... Show More
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Publication Date
Sun Dec 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The Salivary Inflammatory Biomarkers (Interleukin-6, C - reactive protein) in Relation with Caries-Experience among a Group of 12 Year Old Obese Boys
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Background: Obesity and dental caries are multifactorial diseases related to poor eating habits and show a close relationship with the sociodemographic characteristics of individuals presenting these diseases. This research aimed to investigate the severity of dental caries among group of obese boys aged 12 year in relation to salivary interleukin-6 (IL-6) and C-reactive protein (CRP) of unstimulated whole saliva in comparison with normal weighted boys of the same age. Materials and Methods: The study group included 40 obese boys, with an age of 12 year. The control group included 40 normal weighted boys of the same age. The total sample involved for nutritional status assessment using Body Mass Index specific for age and gender according t

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Publication Date
Fri Sep 26 2025
Journal Name
Applied Data Science And Analysis
Deep Learning in Genomic Sequencing: Advanced Algorithms for HIV/AIDS Strain Prediction and Drug Resistance Analysis
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Genome sequencing has significantly improved the understanding of HIV and AIDS through accurate data on viral transmission, evolution and anti-therapeutic processes. Deep learning algorithms, like the Fined-Tuned Gradient Descent Fused Multi-Kernal Convolutional Neural Network (FGD-MCNN), can predict strain behaviour and evaluate complex patterns. Using genotypic-phenotypic data obtained from the Stanford University HIV Drug Resistance Database, the FGD-MCNN created three files covering various antiretroviral medications for HIV predictions and drug resistance. These files include PIs, NRTIs and NNRTIs. FGD-MCNNs classify genetic sequences as vulnerable or resistant to antiretroviral drugs by analyzing chromosomal information and id

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Publication Date
Sat Apr 09 2022
Journal Name
Engineering, Technology &amp; Applied Science Research
A Semi-Empirical Equation based on the Strut-and-Tie Model for the Shear Strength Prediction of Deep Beams with Multiple Large Web Openings
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The behavior and shear strength of full-scale (T-section) reinforced concrete deep beams, designed according to the strut-and-tie approach of ACI Code-19 specifications, with various large web openings were investigated in this paper. A total of 7 deep beam specimens with identical shear span-to-depth ratios have been tested under mid-span concentrated load applied monotonically until beam failure. The main variables studied were the effects of width and depth of the web openings on deep beam performance. Experimental data results were calibrated with the strut-and-tie approach, adopted by ACI 318-19 code for the design of deep beams. The provided strut-and-tie design model in ACI 318-19 code provision was assessed and found to be u

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Publication Date
Wed Dec 12 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Assessment of Weight Gain Post Treatment with Biological Compounds among A Sample of Patients Attending Baghdad Teaching Hospital
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Objective: to evaluate the increase in weight after biological agents and the association of weight gain with the body mass index among a sample of patients attending Baghdad Teaching Hospital Methods: A prospective study is carried out in Baghdad teaching hospital biological units and outpatient clinic of rheumatology for a period of one year starting On April 2015 and ending on March 2016. 120 patients were included in the study 40 psoriatic arthritis .40 ankylosing spondylitis and 40 rheumatoid arthritis Results : The study findings indicate that significance differences are seen regarding weight gain and b

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Publication Date
Mon Oct 01 2018
Journal Name
Data In Brief
Chemical and structural data of (1, 2, 3-triazol-4-yl) pyridine-containing coordination compounds
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The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh

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Publication Date
Mon Jan 01 2024
Journal Name
Pakistan Journal Of Life And Social Sciences (pjlss)
Antibacterial and Antibiofilm Activity of Phenolic Compounds Extracted From Camellia Sinensis And Evaluate The Effect On The Gene Expression (Clfa) In Staphylococcus Aureus
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Publication Date
Sun Dec 30 2012
Journal Name
Al-kindy College Medical Journal
The Detection of Silent Celiac Disease In patients With Type 1 Diabetes Mellitus by the use of Anti Tissue Transglutaminase Antibodies
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Objective: Detection the presumptive prevalence of silent celiac disease in patients with type 1 diabetes mellitus with determination of which gender more likely to be affected.
Methods: One hundred twenty asymptomatic patients [75 male , 45 female] with type 1 diabetes mellitus with mean age ± SD of 11.25 ± 2.85 year where included in the study . All subjects were serologically screened for the presence of anti-tissue transglutaminase IgA antibodies (anti-tTG antibodies) by Enzyme-Linked Immunosorbent Assay (ELISA) & total IgA was also measured for all using radial immunodiffusion plate . Anti-tissue transglutaminase IgG was selectively done for patients who were expressing negative anti-tissue transglutaminase IgA with low tot

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Publication Date
Sat Jun 30 2012
Journal Name
Al-kindy College Medical Journal
The Detection of Silent Celiac Disease In patients With Type 1 Diabetes Mellitus by the use of Anti Tissue Transglutaminase Antibodies
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Objective: Detection the presumptive prevalence of
silent celiac disease in patients with type 1 diabetes
mellitus with determination of which gender more
likely to be affected.
Methods: One hundred twenty asymptomatic patients
[75 male , 45 female] with type 1 diabetes mellitus
with mean age ± SD of 11.25 ± 2.85 year where
included in the study . All subjects were serologically
screened for the presence of anti-tissue transglutaminase
IgA antibodies (anti-tTG antibodies) by Enzyme-
Linked Immunosorbent Assay (ELISA) & total IgA
was also measured for all using radial
immunodiffusion plate . Anti-tissue transglutaminase
IgG was selectively done for patients who were
expressing negative anti-

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Surface Modification of the Improved Stainless Steel Alloy AISI-304 and the Use of Diffusion Coating and a Study of Its Efficiency in Resistivity Hot Corrosion in an Atmosphere of Sodium Chloride Vapor NaCL and Sodium SulfateNa_2 SO_4
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       This research aims to modify the components of stainless steel alloy by the method of surface engineering through the single diffusion coating technique in order to obtain new alloys with high efficiency in resisting harsh environmental conditions. Steam a mixture of sodium chloride ( ) and sodium sulfate ( ) at a temperature of 900 and then compare it with the base alloy. The results showed that the alloys produced in this way are very efficient. The results showed that the aluminum coating showed high efficiency in resisting oxidation and provided better protection for a longer time compared to the uncoated alloy due to the  oxide crust layer formed with high adhesion as well as the aluminum-rich phases, whether the phase

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