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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 Jan 31 2024
Journal Name
Iraqi Geological Journal
Distribution of Environmental Isotopes 18O and 2H in Water Resources in the Al-Taji Area, Northern Baghdad, Iraq
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In this study, the stable isotop 18O and 2H has been used to investigate the interaction of surface water (SW), and groundwater (GW) in Al-Taji district/ Northern Baghdad for two seasons (March and August 2022). 16 Samples were collected from water resources in the Al-Taji district (Tigris channel, Tigris River, and groundwater), in each season water samples from 8 Tigris channel, 5 drilled wells, and 3 Tigris River were taken for the analysis of the isotopes 18O and 2H. The average analysis results of 18O and 2H in the Tigris channel, Tigris River, and groundwater were found to be -3.435‰ and -18.6094‰, -2.07167‰ and -17.81‰, -4.125‰ and -34.707‰ respectively. The results, generally, show a comparable range of isotope c

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Publication Date
Mon Apr 24 2023
Journal Name
Materials Research Innovations
Surface modification of poly(methyl methacrylate)-sulphadiazine complexes as self photostabilizer against Ultraviolet (UV) Irradiation
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Publication Date
Thu Oct 01 2020
Journal Name
Alexandria Engineering Journal
Biodegradation of reactive dyes by some bacteria using response surface methodology as an optimization technique
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Water pollution as a result of contamination with dye-contaminating effluents is a severe issue for water reservoirs, which instigated the study of biodegradation of Reactive Red 195 and Reactive Blue dyes by E. coli and Bacillus sp. The effects of occupation time, solution pH, initial dyes concentrations, biomass loading, and temperature were investigated via batch-system experiments by using the Design of Experiment (DOE) for 2 levels and 5 factors response surface methodology (RSM). The operational conditions used for these factors were optimized using quadratic techniques by reducing the number of experiments. The results revealed that the two types of bacteria had a powerful effect on biodegradable dyes. The regression analysis reveale

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Publication Date
Thu May 14 2009
Journal Name
Journal Of Kerbala University
Synthesis and Characterization of Novel Macrocyclic ligand and its complexes with (Co(II) ,Ni(II) ,Cu(II) ,Zn(II) , and Cd(II) ) ions.
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A new Macrocyclic Schiff base ligand Bis[4-hydroxy(1,2-ethylene-dioxidebenzylidene) pheylenediamine] [H2L] and its complexes with (Co(II) , Ni(II) , Cu(II) , Zn(II) and Cd(II)) are reported . The ligand was prepared in two steps,in the first step a solution of (o-phenylene diamine) in methanol react under reflux with (2,4-dihydroxybenzylaldeyed) to give an (intermediatecompound) [Bis-1,2 (2,4-dihydroxybenzylediene)pheylinediamine] which react in the second step with (1,2- dichloro ethane) giving the mentioned ligand.Then the complexes were synthesis of adding of corresponding metal salts to the solution of the ligand in methanol under reflux with 1:1 metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, chloride content a

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Publication Date
Tue Mar 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopic, and Characterization of Novel Nano Sized Mannich Base Complexes with Pt (IV) and Au (III) Ions and Assessing Their Antioxidants Activity
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في هذا البحث تم تحضير المركبات المعدنية النانوية الجديدة لأيونات البلاتين 4+و الذهب 3+ مع ليكاند قاعدة مانخ جديد مشتق من السيبروفلوكساسين بطريقة الموجات فوق الصوتية. تم تشخيص المعقدات النانوية والليكاند الجديد بأستخدام  تقنيات فيزيائية و كيميائية مختلفة مثل أطياف الاشعة تحت الحمراء، حيود الاشعة السينية ، المجهر الالكتروني الماسح ، المجهر الالكتروني النافذ و مجهر القوة الذرية.  تم تحديد نشاط مضادات الأك

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Study the effect of Ag nanoparticles and ZnO nanoparticles at different concentrations on the viscosity and surface tension of Polyacrylamide solutions
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Polyacrylamide Solutions of different concentrations (0.2, 0.4, 0.6, 0.8, 1.0 %) of Ag nanoparticles and ZnO nanoparticles were prepared, the viscosities and surface tension were measured for all solutions, where measurements indicated an increase in these properties with increased concentration, where the relative viscosity of polyacrylamide/zinc nanoparticles increased from 1.275 to 2.243, and the relative viscosity of polyacrylamide/silver nanoparticles increased from 1.178 to 1.934. Viscosity is significant parameters during electrospinning process. While the surface tension of the polyacrylamide/zinc nanoparticles has changed from 0.0343 Nm-1 to .0.0.0 Nm-1 and changed from .0.000Nm-1 to.0.0.0 Nm-1. Also the constants KH and KK were

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Publication Date
Sun Jul 01 2018
Journal Name
Saudi Medical Journal
Serum anti-müllerian hormone levels in evaluation of chemotherapy effect on ovarian reserve in women with breast cancer
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Publication Date
Fri Nov 27 2020
Journal Name
Journal Of Physics: Conference Series
Investigation of the State Vectors and Prediction of the Orbital Elements for Spot-6 Satellite during 1300 periods with Perturbations
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Abstract<p>Computer simulations were carried out to investigate the dependence of the main perturbation parameters (Sun and Moon attractions, solar radiation pressure, atmosphere drag, and geopotential of Earth) on the orbital behavior of satellite. In this simulation, the Cowell method for accelerations technique was adopted, the equation of motion with perturbation was solved by 4<sup>th</sup> order Runge-Kutta method with step (1/50000) of period to obtain the state vectors for position and velocity. The results of this simulation have been compared with data that available on TLEs (NORD data in two line elements). The results of state vectors for satellites (Cartosat-2B, Gsat-14 an</p> ... Show More
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Publication Date
Sun Mar 04 2018
Journal Name
Journal Of The College Of Education For Women
Novel of (Ya Mariam), for Sinan Antwane : A Pragmatic Study
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Pragmatics looked at literary discourse as an external subject that needed an actor and based on a communicative relationship, that is, it examines literary work by focusing on the author's intent, and attempting to monitor the pilgrim and logical dimension in the text. It focuses on the practical and communicative aspect of the language, which aims to convince the recipient and his or her emotional influence.And the novel (Yamrim) starting from the title (Sos) communication, and building dialogue and pilgrims based on two different logic completely, the logic of optimism and look at things with absolute objectivity, the logic of pessimism and closure and look at things with absolute passion. These two tendencies are embodied by the char

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Publication Date
Mon Jan 01 2018
Journal Name
Surface And Coatings Technology
Effect of new zirconia surface coatings on the surface properties and bonding strength of veneering zirconia substrate
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