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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
Mon Dec 01 2025
Journal Name
Case Studies In Construction Materials
Optimized stress-strain modeling of eco-friendly fiber-reinforced concrete members using meta-heuristic algorithms
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Eco-friendly concrete is produced using the waste of many industries. It reduces the fears concerning energy utilization, raw materials, and mass-produced cost of common concrete. Several stress-strain models documented in the literature can be utilized to estimate the ultimate strength of concrete components reinforced with fibers. Unfortunately, there is a lack of data on how non-metallic fibers, such as polypropylene (PP), affect the properties of concrete, especially eco-friendly concrete. This study presents a novel approach to modeling the stress-strain behavior of eco-friendly polypropylene fiber-reinforced concrete (PFRC) using meta-heuristic particle swarm optimization (PSO) employing 26 PFRC various mixtures. The cement was partia

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Publication Date
Wed Apr 01 2026
Journal Name
Case Studies In Construction Materials
Performance Evaluation of Modified Hard-Grade Asphalt Binder Using Waste PVC Derived from Flex Banners
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Hard-grade asphalt binders, such as AC 20–30, offer excellent resistance to permanent deformation but are inherently brittle, making them highly susceptible to fatigue and low-temperature cracking. While polymer modification addresses these issues, virgin polymers remain expensive. Despite the growing interest in recycled plastics, the rheological impact of complex waste streams, specifically polyvinyl chloride (PVC) derived from flex banners containing plasticizers, on excessively stiff binders within the complete Superpave Performance Grading (PG) framework remains critically underexplored. This study introduces a novel valorization approach by utilizing solvent-extracted flex banner waste (WPVC) as a dual-action modifier. It leverages

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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical evaluation for integrin binding sialoprotein on healing process of intrabony defect treated by bone sialoprotein
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Background: Bone defect healing is a multidimensional procedure with an overlapping timeline that involves the regeneration of bone tissue. Due to bone's ability to regenerate, the vast majority of bone abnormalities can be restored intuitively under the right physiological conditions. The goal of this study is to examine the immunohistochemistry of bone sialoprotein in order to determine the effect of local application of bone sialoprotein on the healing of a rat tibia generated bone defect. Materials and Methods: In this experiment, 48 albino male rats weighing 300-400 grams and aged 6-8 months will be employed under controlled temperature, drinking, and food consumption settings. The animals will be subjected to a surgical procedure o

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Publication Date
Mon Mar 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorptive Desulfurization of Iraqi Heavy Naphtha Using Different Metals over Nano Y Zeolite on Carbon Nanotube
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The present research was conducted to reduce the sulfur content of Iraqi heavy naphtha by adsorption using different metals oxides over Y-Zeolite. The Y-Zeolite was synthesized by a sol-gel technique. The average size of zeolite was 92.39 nm, surface area 558 m2/g, and pore volume 0.231 cm3/g. The metals of nickel, zinc, and copper were dispersed by an impregnation method to prepare Ni/HY, Zn/HY, Cu/HY, and Ni + Zn /HY catalysts for desulfurization. The adsorptive desulfurization was carried out in a batch mode at different operating conditions such as mixing time (10,15,30,60, and 600 min) and catalyst dosage (0.2,0.4,0.6,0.8,1, and 1.2 g). The most of the sulfur compounds were removed at 10 min for all catalyst ty

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Publication Date
Sat Jan 25 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
A Stereomicroscopic Analysis of Dentinal Micro Cracks after Root Canal Preparation Using Four Different Rotary Instruments.
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A variety of single-engine driven files and inematics have been introduced to improve the clinical performance of NiTi rotary files. The purpose of this in vitro study was to measure and compare the incidence of dentinal defects after root canal preparation with different single file systems.

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Publication Date
Sat Jan 25 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Bioactivity of Gutta flow II versus Modified Gutta Percha based Silicon Endodontic Sealers by Nanobioactive Fillers
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The success of endodontic therapy is relied on radicular system cleaning, shaping, elimination of micro-organisms, and three dimensional filling of the radicular complex.This study was conducted to develop and assess new root canal sealer incorporating nano-sized bioactive glass into Gutta Flow II. The following concentration was used depend on a pilot study included adding (3%) of 45S5 bioactive glass into the Gutta Flow II. These materials were tested through assessment bioactivity. bioactivity test was undertaken after immersion of the tested samples into PBS for three days, seven days, fourteen days, and twenty eight days using FTIR too. study was found that it’s peaks was appear at level 800-1000 cm-1. The results showed that GFII gr

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Publication Date
Thu Dec 15 2011
Journal Name
Iraqi Journal Of Laser
Generation of Truly Random QPSK Signal Waveforms for Quantum Key Distribution Systems Based on Phase Coding
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In this work a model of a source generating truly random quadrature phase shift keying (QPSK) signal constellation required for quantum key distribution (QKD) system based on BB84 protocol using phase coding is implemented by using the software package OPTISYSTEM9. The randomness of the sequence generated is achieved by building an optical setup based on a weak laser source, beam splitters and single-photon avalanche photodiodes operating in Geiger mode. The random string obtained from the optical setup is used to generate the quadrature phase shift keying signal constellation required for phase coding in quantum key distribution system based on BB84 protocol with a bit rate of 2GHz/s.

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Estimation of Reliability through the Wiener Degradation Process Based on the Genetic Algorithm to Estimating Parameters
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      In this paper, the researcher suggested using the Genetic algorithm method to estimate the parameters of the Wiener degradation process,  where it is based on the Wiener process in order to estimate the reliability of high-efficiency products, due to the difficulty of estimating the reliability of them using traditional techniques that depend only on the failure times of products. Monte Carlo simulation has been applied for the purpose of proving the efficiency of the proposed method in estimating parameters; it was compared with the method of the maximum likelihood estimation. The results were that the Genetic algorithm method is the best based on the AMSE comparison criterion, then the reliab

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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Farnesoid X receptor is an exciting new perspective target for treatment of diverse pathological disorders: Review
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Publication Date
Sun Jan 01 2023
Journal Name
Plasma Medicine
Thermal Effect of Laser on Silver Nanoparticles Synthesized by the Cold Plasma Method on Cancer Cells
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In this study, silver nanoparticles (AgNPs) were synthesized using a cold plasma technique and a plasma jet. They were then used to explore how photothermal treatment may be used to treat lung cancer (A549) and normal cells (REF) <i>in vitro</i>. The anti-proliferative activity of these nanoparticles was studied after A549 cells were treated with (AgNPs) at various concentrations (100&#37;, 50&#37;, or 25&#37;) and exposure times (6 or 8 min) of laser after 1 h or 24 h from exposed AgNPs. The highest growth inhibition for cancer cells is (75&#37;) at (AgNPs) concentration (100&#37;) and the period of exposure to the laser is (8 min). Particle size for the prepared samples varied according to the diameter o

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