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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
Sat Mar 01 2025
Journal Name
Journal Of Ecological Engineering
Synthesis of sulfated zirconia-HY zeolite catalysts doped by platinum metal for hydroisomerization reaction
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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Applied Spectroscopy
Evaluation of Stability Constant for Vitamin B1 Depending on Stoichiometric Curves by Visible Spectroscopy
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The measurement of vitamin B1 in pure and pharmaceutical formulations was proposed by using a straightforward and sensitive spectrophotometric approach. Sulfacetamide (SFA) is diazotized, then coupled with vitamin B1 in alkaline media to produce a colored azo dye complex with a stability constant of 5.597 × 105 L/mol. The product is stable, with a maximum absorption wavelength of 489.5 nm, molar absorptivity of 10108 L/mol∙cm, Sandell's sensitivity of 0.0334 μg/cm2, detection limit of 0.0135 μg/mL, and Beer's law being observed over the concentration range of 0.2–20.0 μg/mL. The stability constant and stoichiometry of the produced azo dye were calculated using the continuous variation (Job's) and mole ratio methods. The suggested ap

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Publication Date
Thu May 05 2022
Journal Name
Journal Of Taibah University For Science
Innovative economic anthocyanin dye source for enhancing the performance of dye-sensitized solar cell
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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Biogas Recovery from Anaerobic Co-Digestion of Poultry House Wastes for Clean Energy Production
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Anaerobic digestion is a technology widely used for treatment of organic waste for biogas production as a source for clean energy. In this study, poultry house wastes (PHW) material was examined as a source for biogas production. The effects of inoculum addition, pretreatment of the substrate, and temperature on the biogas production were taken into full consideration. Results revealed that the effect of inoculum addition was more significant than the alkaline pretreatment of raw waste materials. The biogas recovery from inoculated waste materials exceeds its production from wastes without inoculation by approximately 70% at mesophilic conditions. Whereby, the increase of biogas recovery from pretreated wastes was by 20% higher than its

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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Enhanced Mechanical Property of Acrylic Polymer/Graphene/Carbon Fibers Hybrid for Water Proof Coating
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In this work, some mechanical properties of the polymer coating were improved by preparing a hybrid system containing Graphene (GR) of different weight percentages (0.25, 0.5, 1, and 2wt%) with 5wt% carbon fibres (CF) and added to a polymer coating by using casting method. The properties were improved as GR was added with further improvement on adding 5wt% of CF. The impact strength of acrylic polymer with GR increases with increasing weight ratio‏‏ of GR; maximum value was obtained when the polymer coating was incorporated with 1wt% GR and 5wt% CF. The impact strength of acrylic polymer with GR and GR/CF composites incorporated with GR at 1wt% and CF at 5wt%. Hardness increase with increasing weight ratio of Gr and a significant imp

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Publication Date
Sun Sep 27 2015
Journal Name
Journal Of Sustainable Development
Traditional Environmental Performance: The Impact of Active Systems upon the Courtyard House Type, Iraq
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Publication Date
Wed Sep 01 2021
Journal Name
Computers And Concrete
Improving the seismic performance of reinforced concrete frames using an innovative metallic-shear damper
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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
Appropriateness of the Multi-Attitude Suicide Tendency (MAST) scale using a saudi adolescent sample
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The current study aimed to standardize the multi-position suicidal tendency scale MAST in the Saudi environment as well as to assess suicidal tendencies in adolescents. Moreover, the study aimed to test the psychometric characteristics of the scale among a sample of (490) high school and undergraduate students, in the adolescence who ranging in age from (16-21) years. The scale demonstrated satisfactory internal consistency in terms of validity and reliability tests. as the results showed of exploratory factor analysis to the four dimensions of suicidal tendencies loading on two factors that accommodate 74.60% of the overall variance of the scale (1) the attitude toward life,  and absorbs 43, 20% of the total variance of the scale,

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Publication Date
Mon Dec 20 2021
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A MULTIVARIATE MORPHOMETRIC ANALYSIS OF THE GENUS LOTUS L., 1753 (FABACEAE, LOTEAE) FROM EGYPT
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This study aims at examining and confirming the patterns of phenetic relationships and the levels of variations within and among the species of Lotus L., 1753 in Egypt by using morphometric analysis techniques. We have evaluated 24 morphological characters from about 300 herbarium specimens representing 19 species of Lotus that are currently recognized. Based on numerical analyses of macromorphological characters (cluster analysis, principal coordinate analysis and principal component analysis), 19 species of Lotus were recognized from Egypt. These species were clustered in six species-specific groups: (I) Lotus halophilus Boiss. & Spruner, L. angustissimus L., L. glinoides Delile and L. schimperi Steud. ex Boiss., (II) Lotus glaber

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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Laser energy effect on the properties of ZnS thin films prepared by PLD technique
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Zinc sulfide (ZnS) thin films were deposited on glass substrates using pulsed laser deposition technique. The laser used is the Q-switched Nd: YAG laser with 1064nm wavelength and 1Hz pulse repetition rate and varying laser energy 700mJ-1000mJ with 25 pulse. The substrate temperature was kept constant at 100°C. The structural, morphological and optical properties of ZnS thin films were characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscope (AFM) and UV-VIS spectrophotometer.

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