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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
Thu Jan 16 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Comparison of some reliability estimation methods for Laplace distribution using simulations
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In this paper, we derived an estimator of reliability function for Laplace distribution with two parameters using Bayes method with square error loss function, Jeffery’s formula and conditional probability random variable of observation. The main objective of this study is to find the efficiency of the derived Bayesian estimator compared to the maximum likelihood of this function and moment method using simulation technique by Monte Carlo method under different Laplace distribution parameters and sample sizes. The consequences have shown that Bayes estimator has been more efficient than the maximum likelihood estimator and moment estimator in all samples sizes

Publication Date
Sat Dec 01 2012
Journal Name
Asian Journal Of Chemistry
Microwave assisted synthesis of new heterocyclic compounds: 1, 2, 3-triazoles and tetrazoles and study of their biological activity
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The work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis

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
Fri Apr 01 2016
Journal Name
International Journal Of Chemical Engineering And Applications
Synthesis, Characterization, and Anti-microbial Study of Polycyclicacetal Metal Complexes Derived from PEG and (Erythro-Ascorbic Acid) Derivative
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Polymer metal complexes of poly ethylene glycol acetal and Ag (I), Cu (II), Ni (II), Mn (II), Co (III) and Hg (II) were prepared from the reaction of PEG with aldehyde derived from Erythro-ascorbic acid (pentulosono-ɣ-lactone-2, 3- enedianisoate). All these compounds were characterized by Thin Layer Chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR,13CNMR, and mass spectra. It has been established that, the polymer and its metal complexes showed good activities against four pathogenic bacteria (Escherichia coli ,Klebsiellapneumonae, Staphylococcusaureus, Staphylococcus Albus) and two fungal (Aspergillus Niger,Yeast). The polymer metal complexes showed higher activity than the free polymer. The

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Publication Date
Wed Apr 20 2016
Journal Name
International Journal Of Chemical Engineering And Applications
Synthesis, Characterization, and Anti-microbial Study of Polycyclicacetal Metal Complexes Derived from PEG and (Erythro-Ascorbic Acid) Derivative
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Polymer metal complexes of poly ethylene glycol acetal and Ag (I), Cu (II), Ni (II), Mn (II), Co (III) and Hg (II) were prepared from the reaction of PEG with aldehyde derived fromErythro-ascorbic acid (pentulosono-ɣ-lactone-2, 3- enedianisoate). All these compounds were characterized by Thin Layer Chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR,13CNMR, and mass spectra. It has been established that, the polymer and its metal complexes showedgood activities against four pathogenic bacteria (Escherichia coli , Klebsiellapneumonae,Staphylococcusaureus, Staphylococcus Albus) and two fungal (Aspergillus Niger,Yeast). The polymer metal complexes showed higher activity than the free polymer.Theorder

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Serratiopeptidase a Hope in a Rapid and Better Improvement of Inflammatory Acne Vulgaris
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Acne vulgaris is a very common, chronic disorder, involving inflammation of the pilosebaceous units that can be varied in presentation and difficult to treat. Inflammatory acne may yield both scarring and pigmentary changes so early and adequate therapy will, in all cases, decrease its severity and may entirely suppress this disease. Serratiopeptidase has anti-inflammatory, anti-edemic and fibrinolytic activity and acts rapidly on localized inflammation. Serratiopeptidase was added in aim to hasten acne resolution. During March to July 2010, A comparative study for a 50 healthy patient suffering from acne was divided into 2 groups: 1st group treated by common acne modalities and the 2nd one with same modalities

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Publication Date
Mon Jan 01 2024
Journal Name
Dental Hypotheses
Effect of Surface Treatments with Plasma and Chemical Bond on Shear Bond Strength of Acrylic Denture Teeth to Flexible and Heat-Cured Denture Base Material: An In Vitro Study
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Introduction: We aimed to evaluate the shear bond strength of acrylic denture teeth to flexible and heat-cured denture base material after surface treatments with argon plasma, chemical bonding agent (PALFIQUE universal), and combination. Methods: A total of 80 incisor acrylic denture teeth were treated with a argonplasma, chemical bond (PALFIQUE universal bond), and a combination with 10 samples for each group. The neck (gingival portion) of teeth was cut at a 45° angle, and the teeth were attached to heat-cured acrylic resin and flexible denture base material. All the specimens were stored in artificial saliva for 7 days in an incubator (37 °C). A shear

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Publication Date
Fri Dec 27 2024
Journal Name
Epitheorese Klinikes Farmakologias Kai Farmakokinetikes – Greek Edition
Response surface optimization and in vitro study of nasal solusomes nanovesicles for the bioavailability improvement and brain targetting of sumatriptan
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Background: One effective second-generation triptan for migraine attacks is sumatriptan. Following oral use, it has a 40% restricted bioavailability because of the first-pass metabolism. Aim: To develop the best intranasal Solusomes formula as a substitute that delivers into the brain directly, improving its bioavailability, and removing the first-pass outcome was the aim of this effort. Methodology: We developed solute formulations based on the Box-Behnken design and subsequently produced them via thin-film hydration. The quality by design technique was used to establish a correlation between the formulation parameters (Soluplus® and phosphatidylcholine (PC) concentrations) and signif¬icant quality powers (entrapment efficiency (

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Publication Date
Fri Jun 17 2022
Journal Name
International Journal Of Health Sciences
Corrosion inhibitor of carbon steel in 3.5%NaCl solution with Schiff base compounds
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In this work, synthesized N4,N4`-bis(2, 3, 4 nitro benzylidene) biphenyi-4-4`-diamine(B1-B3) , was tested as an inhibitors in controlling the corrosion of carbon steel in NaCl 3.5% solution by using open circuit potential (OCP),at four different temperatures (293, 303, 313 and 323 K). Furthermore, the surface morphology was investigated using the Atomic force microscopy (AFM). The effect of using different Schiff bases and temperature was also investigated. Schiff bases was synthesized and characterized via using. Fourier Transform Infrared Spectroscopy (FT-IR)and Atomic Force Microscope (AFM) characterized . The experimental results shown that Schiff bases can consider as an excellent corrosion inhibitors for carbon steel in NaCl 3

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