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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
Sat Jun 01 2024
Journal Name
Applied Thermal Engineering
Design and optimization of a household photovoltaic/thermal collector with serpentine tube: Energy and exergy analysis
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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Lack of Association of the HMGA1 Gene Variants with Metabolic Syndrome Risk and Response to Oral Anti-Diabetic Drugs
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Background: Metabolic syndrome (Mets) is partially heritable. High mobility group AT-hook1 (HMGA1), an architectural transcription factor, affects the homeostasis of glucose. The marked inter-individual differences between T

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Publication Date
Mon Oct 10 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)- diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t

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Publication Date
Sun Sep 25 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Dynamic algorithm (DRBLTS) and potentially weighted (WBP) to estimate hippocampal regression parameters using a techniqueBootstrap (comparative study)
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Bootstrap is one of an important re-sampling technique which has given the attention of  researches recently. The presence of outliers in the original data set may cause serious problem to the classical bootstrap when the percentage of outliers are higher than the original one. Many methods are proposed to overcome this problem such  Dynamic Robust Bootstrap for LTS (DRBLTS) and Weighted Bootstrap with Probability (WBP). This paper try to show the accuracy of parameters estimation by comparison the results of both methods. The bias , MSE and RMSE are considered. The criterion of the accuracy is based on the RMSE value since the method that provide us RMSE value smaller than other is con

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Publication Date
Fri Oct 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Building an Analytical Method to Study Cantilever Beam Dynamic Response
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Cantilever beams are used in many crucial applications in machinery and construction. For example, the airplane wing, the microscopic probe for atomic force measurement, the tower crane overhang and twin overhang folding bridge are typical examples of cantilever beams. The current research aims to develop an analytical solution for the free vibration problem of cantilever beams. The dynamic response of AISI 304 beam represented by the natural frequencies was determined under different working surrounding temperatures ((-100 ℃ to 400 ℃)). A Matlab code was developed to achieve the analytical solution results, considering the effect of some beam geometrical dimensions. The developed analytical solution has been verified successful

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Publication Date
Sat Jan 01 2022
Journal Name
Iraqi Journal Of Science
Determination of Magnitudes and Orientation of the Paleostress of Bekhme Structure in Shaqlawa area, Northerneastern Iraq
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This study presents determination of the paleostress magnitudes and orientation of Bekhme Structure in Shaqlawa area northeastern Iraq. Paleostress Analysis of slip-fault measurements is performed using Right dihedral, Lisle diagram and Mohr Circles methods. Depending on Mohr Circles, Bott law and vertical thickness, the magnitudes of the paleostress at the time of the tectonic activity were determined. Firstly, Georient Software was used to estimate the orientation of the paleostresses (σ1, σ2 and σ3). Secondly, using the rupture –friction law, taking into account depth of the overburden and the vertical stress (σv) was calculated to determine the magnitude of the paleostresses (σ1=4500 bars, σ2=1

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Publication Date
Mon Aug 01 2011
Journal Name
Journal Of Engineering
NUMERICAL INVESTIGATION OF STATIC AND DYNAMIC STRESSES IN SPUR GEAR MADE OF COMPOSITE MATERIAL
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In this current work, Purpose; to clearly the fundamental idea for constructing a design and
investigation of spur gear made of composite material its comes from the combination of (high
speeds, low noise, oil-les running, light weight, high strength, and more load capability)
encountered in modern engineering applications of the gear drives, when the usual metallic gear
cannot too overwhelming these combinations.
An analyzing of stresses and deformation under static and dynamic loading for spur gear tooth
by finite element method with isoparametric eight-nodded in total of 200 brick element with 340
nods in three degree of freedom per node was selected for this analysis. This is responsible for the
catastropic fa

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Craniofacial Surgery
Novel Application of Platelet-Rich Fibrin as a Wound Healing Enhancement in Extraction Sockets of Patients Who Smoke
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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Engineering
Vertical Stress Prediction for Zubair Oil Field/ Case Study
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Predicting vertical stress was indeed useful for controlling geomechanical issues since it allowed for the computation of pore pressure for the formation and the classification of fault regimes. This study provides an in-depth observation of vertical stress prediction utilizing numerous approaches using the Techlog 2015 software. Gardner's method results in incorrect vertical stress values with a problem that this method doesn't start from the surface and instead relies only on sound log data. Whereas the Amoco, Wendt non-acoustic, Traugott, average technique simply needed density log as input and used a straight line as the observed density, this was incorrect for vertical computing stress. The results of these methods

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