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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 Dec 07 2008
Journal Name
Baghdad Science Journal
Synthesis of New Heterocyclic Compounds Derived from Anthrone and Evaluation of Their Biological Activity
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In this research, Schiff bases derived from the reaction of anthrone with different heterocyclic amines have been described. The resulted Schiff base compounds were reacted with various nucleophiles in order to obtain new heterocyclic derivatives. Chemical structures of all products were confirmed by IR, 1H-, 13C-NMR spectral data and elemental analysis. All synthesized compounds were in vitro tested against a standard strain of pathogenic microorganism including Gram +ve bacteria (Staphylococcus aureus), Gram –ve bacteria (Escherichia coli), and fungi (Candida albicans).

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Publication Date
Thu Dec 01 2022
Journal Name
Iraqi Journal Of Physics
Study the Effect of Dielectric Barrier Discharge (DBD) Plasma on the Decomposition of Volatile Organic Compounds
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Recently, research has focused on non-thermal plasma (NTP) technologies as a way to remove volatile organic compounds from the air stream, due to its distinctive qualities, which include a quick reaction at room temperature. In this work, the properties of the plasma generated by the dielectric barrier discharge (DBD) system and by a glass insulator were studied. Plasma was generated at different voltages (3, 4, 6, 7, 8 kV ) with a fixed distance between the electrodes of 5 mm, and a constant argon gas flow rate of (2.5) I/min. DBD plasma emission spectra were recorded for each voltage. The Boltzmann plot method was used to calculate the electron temperature in the plasma ( ), and the Stark expansion method was used to calculate the elec

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Publication Date
Fri Jul 24 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Surface properties of heat treated with different durations of titanium alloy dental implants
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Background: The surface properties of the titanium alloy plays a significant role in the bond of the dental implant with living bone and modification of the implant surface could enhance osseointegration. This study was aimed to investigate the effect of different durations of heat treatment on the surface properties of titanium alloy for dental implants. Materials and methods: Twenty disks of (Ti-6Al-4V) alloy were prepared. The sample was divided into four test groups to study the effect of different duration of heat treatment to the surface topography; surface chemistry, titanium oxide layer thickness, blood contact angle, & blood drop diameter of titanium alloy samples were investigated to evaluate the effect of different durations of

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis of novel n-Substituted phthalimidyl esters and thier applications
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Research has included preparation of three of n Vthal acids Amec Bmentoj high of interaction vehicles Ortometta and bar aminophenol with phthalic anhydride was withdrawn water and ring closure of acids Alvthal AMEC prepared

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Publication Date
Wed Jan 01 2014
Journal Name
Arabian Journal Of Chemistry
Synthesis and characterization of novel Schiff bases containing pyrimidine unit
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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Relations Of Design And The Role Of It Making The Idea For Fashion Design
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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
The effect of Tilt Angle, Surface Azimuth and Mirror in Solar Cell Panel Output in Baghdad.
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In this research (100* 40* 4 cm) solar cell panel was used in Baghdad at autumn season (2010), to get best solar cell panel angles experimentally, and then a mirror (40*50 cm) is use to concentrate incident sunlight intensity on a panel. At first case we get (Tilt angle ?P =60°and Surface Azimuth angle ?P =36°E) is the best angles and other case, we add a mirror at angle = 120° at bottom of panel, then we get output power (27.48watt) is bigger than without using a mirror (25.16watt). We can benefit from these cases in variety applications.

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Publication Date
Mon Apr 01 2019
Journal Name
Plant Archives
Surface epidermis of leaf and indumentum for five species of the genus Galium in Iraq
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The current investigation included study of leaf surface epidermis beside indumentum for the species Galium aparine L., G. ceratopodum Boiss, G. setaceum Lam., G. spurium L., and G. tricornatum Dandy, the study showed that paracytic type of stomatal complex is the only type occur in leaf. The indumentum compose of eglandular hairs vary in their apices, length and occurrence of different part of plant body

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Publication Date
Wed Dec 01 2010
Journal Name
Al-khwarizmi Engineering Journal
An Optimum Design of Cam Mechanisms with Roller Follower for Combined Effect of Impact and High Contact Loads
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     The problem in the design of a cam is the analyzing of the mechanisms and dynamic forces that effect on the family of parametric polynomials for describing the motion curve. In present method, two ways have been taken for optimization of the cam size, first the high dynamic loading (such that impact and elastic stress waves propagation) from marine machine tool which translate by the roller follower to the cam surface and varies with time causes large contact loads and second it must include the factors of kinematics features including the acceleration, velocity, boundary condition and the unsymmetrical curvature of the cam profile for the motion curve.

     In the theoretical solution

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Publication Date
Fri Sep 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Artificial Saliva on The Surface Roughness of Different Esthetic Archwires (An in Vitro Study)
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Background:The demand for esthetic orthodontic appliances is increasing so that the esthetic orthodontic archwires were introduced. This in vitro study was designed to evaluate the surface roughness offiber-reinforced polymer composite (FRPC) archwires compared to coated nickel-titanium (NiTi) archwires immersed in artificial saliva. Materials and Methods:Three types of esthetic orthodontic archwires were used: FRPC (Dentaurum), Teflon coated NiTi (Dentaurum) and epoxy coated NiTi (Orthotechnology). They were round (0.018 inch) in cross section and cut into pieces of 15 mm in length.Forty pieces from each type were divided into four groups; one group was left at a dry condition and the other three groups were immersed in artificial saliva (

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