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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 Apr 05 2023
Journal Name
Journal Of Agriculture And Crops
Distribution and Classification of Medicinal Plants in Zakhikhah Area of Al-Anbar Desert
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This study included the Zakhikhah area in the Al- Anbar desert, which it bounded on the north, east, and west by the Euphrates River and on the south by the Ramadi-Qaim road. Several exploratory field trips were taken to the study area. During this time, a semi-detailed area survey was carried out based on satellite imagery captured by American Land sat-7, topographic maps, and natural vegetation variance. All necessary field tools, including a digital camera and GPS device, were brought to determine the soil type and collect plant samples. All of these visits are planned to cover the entire state of Zakhikhah. All vegetation cover observations, identifying sampling sites and attempting to inventory and collect medicinal plants in t

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Study of Plasma Metanephrine Level As Biochemical Parameter in Pregnant Women with Preeclampsia
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Pregnancy- including hypertension(PIH), also known as preeclampsia, is one of the major causes of maternal and fetal death. This study was carried out on 30 pregnant women with preeclampsia and 30 healthy pregnant women as control ranging in age mean ±SD (28.84±3.55) years , BMI (76.80±9.78) Kg/m2 and gestation age(30.82±0.75)week. The aim of this research was studied the plasma Metanephrine level and other biochemical parameters such as Hemoglobin(Hb), serum Protein, S. Albumin, Globulin, Albumin/Globulin ratio (Alb/Glu. ratio), S.Glutamate Pyruvate aminotransferase (GPT), S.Glutamate Oxaloacetate aminotransferase(GOT). The obtained results have been compared with 30 healthy pregnant women as control group. The result showed

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Publication Date
Wed Feb 05 2014
Journal Name
Baghdad Science Journal
Study of Plasma Metanephrine Level As Biochemical Parameter in Pregnant Women with Preeclampsia
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Pregnancy- including hypertension(PIH), also known as preeclampsia, is one of the major causes of maternal and fetal death. This study was carried out on 30 pregnant women with preeclampsia and 30 healthy pregnant women as control ranging in age mean ±SD (28.84±3.55) years , BMI (76.80±9.78) Kg/m2 and gestation age(30.82±0.75)week. The aim of this research was studied the plasma Metanephrine level and other biochemical parameters such as Hemoglobin(Hb), serum Protein, S. Albumin, Globulin, Albumin/Globulin ratio (Alb/Glu. ratio), S.Glutamate Pyruvate aminotransferase (GPT), S.Glutamate Oxaloacetate aminotransferase(GOT). The obtained results have been compared with 30 healthy pregnant women as control group. The result showed that ther

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Publication Date
Sun Jun 02 2024
Journal Name
Methods And Objects Of Chemical Analysis
Simultaneous Spectrophotometric Determination of Piroxicam, Naproxen, Diclofenac Sodium and Mefenamic Acid in Pharmaceutical Formulations by Partial Least Squares Method
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A chemometric method, partial least squares regression (PLS) was applied for the simultaneous determination of piroxicam (PIR), naproxen (NAP), diclofenac sodium (DIC), and mefenamic acid (MEF) in synthetic mixtures and commercial formulations. The proposed method is based on the use of spectrophotometric data coupled with PLS multivariate calibration. The Spectra of drugs were recorded at concentrations in the linear range of 1.0 - 10 μg mL-1 for NAP and from 1.0 - 20 μg mL-1 for PIR, DIC, and MEF. 34 sets of mixtures were used for calibration and 10 sets of mixtures were used for validation in the wavelength range of 200 to 400 nm with the wavelength interval λ = 1 nm in methanol. This method has been used successfully to quant

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Publication Date
Thu Jun 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Effect of Curcumin at Various Doses on the Pharmacokinetic Profile of Tacrolimus in Healthy Rabbits
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The purpose of present study is to evaluate the effect of co-administration of curcumin (CUR) at various doses on the pharmacokinetic (PK) profile of tacrolimus (TAC), a CYP 3A4 substrate in healthy male rabbits. Healthy male rabbits (n=18) were employed in an in vivo, parallel-randomized study. Three groups of rabbits were selected and separated: The rabbits in the first group (control group) received 1 mg/kg TAC orally. Blood samples (1.5-2 mL) were drawn from rabbits' ear marginal veins at the following time frames:  15.0, 30.0, 45.0, 60.0, 90.0, 120.0, 150.0, 180.0 and 300 minutes after TAC administration post dosing and analyzed by using a TAC chemiluminescent enzyme immunoassay (CLIA) detection kit. In the second and third gro

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Publication Date
Tue Jan 06 2009
Journal Name
مجلة ديالى للعلوم الانسانية
Synthesis and Characterization of Novel Bidentate Ligand type NO and Its Complexes with (CoII , NiII ,CuII and ZnII)
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The [2-aminobenzothiazole]was reacted with [2,4,6 triyhydroxy-acetophenon monohydrate] to give a new ligand [2-N-2,4,6-trihydroxyacetophenonyliden benzothiazole] [H3L]. This ligand was reacted with metal ions ( CoII, NiII,CuII and ZnII) in methanol as solvent with ( 1:2 ) metal : ligand ratio to give a series of new complexes with general formula [ M(H2L)2],(where:M= CoII, NiII ,CuIIand, ZnII).All compounds were characterized by spectroscopic methods ( I.R , U.V – vis,HPLC) atomic absorption, along with chloride content and conductivity measurements. According to the data of these measurements we suggested a tetrahedral

Publication Date
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Removal of copper from a simulated wastewater by electromembrane extraction technique using a novel electrolytic cell provided with a flat polypropylene membrane infused with 1-octanol and DEHP as a carrier
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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Microleakage of Pit and Fissure Sealants after Using Different Occlusal Surface Preparation Techniques: An In Vitro Study
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Background: The marginal seal is essential for sealant success because penetration of bacteria under the sealant might allow caries onset or progression. The aim of the present study was to estimate and compare the microleakage of pit and fissure sealant after various methods of occlusal surface preparation. Materials and methods: Thirty non-carious premolars extracted for orthodontic reasons were equally divided into three groups. In group one, occlusal fissures were opened with round carbide bur, in group two, occlusal surfaces of the teeth were cleaned with a dry pointed bristle brush and samples of group three were cleaned with a slurry of fine flour of pumice in water using rubber cup. Then fissures of all teeth were etched using 35% p

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Publication Date
Thu Jan 22 2015
Journal Name
مجلة التربية الاساسية
Synthesis and Characterization of Some New Heterocyclic Compounds Via Unsaturated Ketone with Evaluating of Their biological Activity
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Publication Date
Sat Jun 30 2012
Journal Name
Al-kindy College Medical Journal
Topical Diclofenac Therapy for Mondor's Disease of the Breast
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Background: Mondor's disease means superficial thrombophlibitis of the chest wall in human, treatment is entirely symptomatic. Hot, wet dressing and anodynes may be used for pain relief.
Objective: To evaluate the role of systemic and transdermal action of diclofenac (olfen) with respect to the symptom and sign (pain, erythema along the superficial vein), and the use of Doppler ultrasonography which is a colored ultrasound used for assessment of flow of blood in vessels.
Method: The study was performed on 12 cases with Mondor's disease in middle age female patients with the involvement of lnframammary veins in all of the them (commonly affected), 4 cases had reassurance only, 4 cases had reassurance with systemic diclofenac, and th

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