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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 Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation and Evaluation of Atenolol Floating Beads as a Controlled Delivery System
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         This study aims to encapsulate atenolol within floating alginate-ethylcellulose beads as an oral controlled-release delivery system using aqueous colloidal polymer dispersion (ACPD) method.To optimize drug entrapment efficiency and dissolution behavior of the prepared beads, different parameters of drug: polymer ratio, polymer mixture ratio, and gelling agent concentration were involved.The prepared beads were investigated with respect to their buoyancy, encapsulation efficiency, and dissolution behavior in the media: 0.1 N HCl (pH 1.2), acetate buffer (pH 4.6) and phosphate buffer (pH 6.8). The release kinetics and mechanism of the drug from the prepared beads was investigated.All prepare

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Publication Date
Fri Jul 01 2022
Journal Name
Sustainable Materials And Technologies
Green approach for fabrication of graphene from polyethylene terephthalate (PET) bottle waste as reactive material for dyes removal from aqueous solution: Batch and continuous study
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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Preparation and study the partial substitution of aluminum with copper on some physical properties of the compound TlSr2Ca2Cu3O8+δ
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Publication Date
Sat Sep 28 2024
Journal Name
Asia-pacific Journal Of Molecular Biology And Biotechnology
A novel method for the degradation of human blood clot by immobilised bromelain using multi-walled carbon nanotube and polyphenol oxidase
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Pathological blood clot in blood vessels, which often leads to cardiovascular diseases, are one of the most common causes of death in humans. Therefore, enzymatic therapy to degrade blood clots is vital. To achieve this goal, bromelain was immobilized and used for the biodegradation of blood clots. Bromelain was extracted from the pineapple fruit pulp (Ananas comosus) and purified by ion exchange chromatography after precipitation with ammonium sulphate (0-80 %), resulting in a yield of 70%, purification fold of 1.42, and a specific activity of 1175 U/mg. Bromelain was covalently immobilized on functionalized multi-walled carbon nanotubes (MWCNT), with an enzyme loading of 71.35%. The results of the characterization of free and immobilized

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Publication Date
Thu Apr 07 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Isolate and diagnose Mycotoxins associated with some producers of Indomie and Chips that available in local markets: Isolate and diagnose Mycotoxins associated with some producers of Indomie and Chips that available in local markets
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Abstract
This study aimed to survey fungi associated with the product Indomie and Chips being the trades Iargely by a very important segment of society who are the children, beside consumed by adults, but less so, as the survey results to accompany some fungui samples sterile showed proportions presence included various fungi like. Aspergillus flavus, Aspergillus niger, Penicillium Spp., Fusarium graminearum, F.moniliforme, Alternaria alternate and Rhizopus Spp., and other fungi sterile are not diagnosed. The results showed large dominion fungi A. niger by presence sterile samples of both producers, followed by infection in Fusarium Spp., Penicillium Spp., and A. alternata by infection percentage 55, 20 and 17% respectively for the pr

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Publication Date
Sun Dec 07 2014
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Stability Study of V(IV), Zr(IV), Rh(III), Pd(II), Cd(II) and Hg(II) Complexes with Pyrazol Derivative
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In this work lactone (1) was prepared from the reaction of p-nitro phenyl hydrazine with ethylacetoacetate, which upon treatment with benzoyl chloride afforded the lactame (2). The reaction of (2) with 2-amino phenol produced a new Schiff base (L) in good yield. Complexes of V(IV), Zr(IV), Rh(III), Pd(II), Cd(II) and Hg(II) with the new Schiff base (L) have been prepared. The compounds (1, 2) were characterized by FT-IR and UV spectroscopy, as well as characterizing ligand (L) by the same techniques with elemental analysis (C.H.N) and (1H-NMR). The prepared complexes were identified and their structural geometries were suggested by using elemental analysis (C.H.N), flame atomic absorption technique, FT-IR and UV-Vis spectroscopy, in additio

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Publication Date
Wed Jun 29 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics and Energetic Parameters Study of Phenol Removal from Aqueous Solution by Electro-Fenton Advanced Oxidation Using Modified Electrodes with PbO2 and Graphene
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The Electro-Fenton oxidation process is one of the essential advanced electrochemical oxidation processes used to treat Phenol and its derivatives in wastewater. The Electro-Fenton oxidation process was carried out at an ambient temperature at different current density (2, 4, 6, 8 mA/cm2) for up to 6 h. Sodium Sulfate at a concentration of 0.05M was used as a supporting electrolyte, and 0.4 mM of Ferrous ion concentration (Fe2+) was used as a catalyst. The electrolyte cell consists of graphite modified by an electrodepositing layer of PbO2 on its surface as anode and carbon fiber modified with Graphene as a cathode. The results indicated that Phenol concentration decreases with an increase in current dens

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Publication Date
Tue Dec 06 2022
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of an Instructional program on patients with ulcerative colitis adherence for Medication and Diet to prevent Colorectal Cancer: case and control study
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ABSTRACT:

Objectives: The study aims to know the effectiveness of the educational program in the patient’s adherence to medication and diet and to know the relationship between the effectiveness of the education program and their demographic data related to the patient’s age, gender, marital status, education level, occupation, monthly income and residence.

Methodology: A quasi -experimental design study was performed on patient who attended to Gastroenterology and Hepatology Teaching Hospital, from March 2021 to September 2021. The non-probability sampling including 50 patients for case study and 30 patients for control group. The questionnaire consists of 3 parts, part one the socio

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some Metal Complexes with their Sulfamethoxazoleand 4,4'-dimethyl-2,2'-bipyridyl and study Cytotoxic Effect on Hep-2 Cell Line
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The ligand 4-amino-N-(5-methylisoxazole-3-yl)-benzene-sulfonamide(L1) (as a chelating ligand) was treated with Pd(II),Pt (IV) and Au(III) ions in alcoholic medium in order to prepare a series of new metal complexes. Mixed ligand complexes of this primary ligand were prepared in alcoholic medium in presence of the co-ligand 4,4'-dimethyl-2,2'-bipyridyl(L2) with Cu(II) ,Pd(II) and Au(III) ions. The complexes were characterized in solid state using flame atomic absorption, elemental analysis C.H.N.S, FT-IR, UV-Vis Spectroscopy, conductivity and magnetic susceptibility measurements. The nature of some complexes formed in ethanolic solution has been studied following the molar ratio method, also stability constant was studied and the complexes f

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Publication Date
Thu Jun 30 2016
Journal Name
Al-kindy College Medical Journal
Adenoidectomy with Myringotomy and Tympanostomy Tube Versus Adenoidectomy with Myringotomy in Treatment of Otitis Media with Effusion in 5-7 Years Old Children
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Background: Adenoiditis is a common cause of otitis media with effusion (OME) in children & perhaps OME is one of the most common diseases leads to hearing impairment in children with subsequent impairment of speech development & learning difficulties , however, treatment remains controversial. Objectives: To evaluate if there is a significant advantage of tympanostomy tube insertion in association with adenoidectomy over adenoidectomy in association with myringotomy alone in treatment of children with OMEType of the study: This is a prospective study. Patients & methods: The study consisted from 63 children diagnosed as cases of bilateral OME & variable degrees of adenoid hypertrophy. The patients were divided randomly i

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