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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 Dec 11 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Isolation and Identification of Phenolic Compounds from Dianthus orientalis Wildly Grown in Iraq.
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The plant Dianthus Orientalis that belongs to the Caryphyllaceae family is one of the useful plants in Iraq. Its seeds are commonly used for toothache. This project provides the first comprehensive research done in Iraq and the world to study the phytochemicals and the methods of extraction and isolation of active constituents from Dianthus orientalis wildly grown in Iraq. The plant was harvested from Penjwin in AL-Sulaymaniyah city, Iraq in September 2019.The whole plant were washed carefully, dried in shade area for two weeks, and milled in a mechanical grinder to a coarse powder. The plant was defatted by maceration with hexane for 7days and dried after that extracted by cold extraction methods using

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Isolation, Identification, and Quantification of Two Compounds from Cassia glauca Cultivated in Iraq
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The Cassia glauca Lam. is the tree that belongs to the Fabaceae family and is native to India has many uses in indigenous systems of medicine, folk medicine, and traditional Brazilian medicine. Has many pharmacological activities such as anti-diabetic, antibacterial, antifungal, antioxidant, anti-hemolytic, anticancer, cardio-protective, and Hepato-protection.  The aim of study is to Isolation, identification, and quantification of some compounds from aerial parts of Cassia glauca since no phytochemical investigation had previously been done in Iraq for this plant. The aerial parts were defatted in n. hexane for 48 hours. The defatted materials were extracted in 85% ethanol using the hot method (soxhlet), then the extract was fra

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Publication Date
Fri Jul 01 2016
Journal Name
Tetrahedron
Novel bent-core mesogenic of 4-amino-triazole derivatives: synthesis, characterization and liquid crystalline study
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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives
A novel finding of il-9 genetic polymorphism (rs17317275) and serum level in rheumatoid arthritis patients infected with CMV
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RA is a complex chronic disease, primarily affects the lining of the synovial joints and can cause progressive disability, premature death, and socioeconomic burdens. The clinical manifestations of symmetrical joint involvement include arthralgia, swelling, redness, and even limiting the range of motion. The pathogenesis is not known therefore the study included Rheumatoid arthritis (RA) is one of systemic inflammatory diseases that characterized by a progressive disabling course. The study included patients suffering from RA and as healthy controls. immunological and genetic factor were evaluated in each subject by using serum level of cytokine and genetic factor. The etiopathology of the disease is not well known for this reason the study

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Publication Date
Thu Dec 30 2021
Journal Name
Al-kindy College Medical Journal
Inflammatory Odontogenic Cysts
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 Cystic conditions of the jaw cause bony destruction and may cause resorption or displacement of adjacent teeth. Odontogenic cysts have developmental or inflammatory origins. To describe in detail the inflammatory odontogenic cysts, a manual search was done in hard copy books of oral and maxillofacial pathology, and an electronic search was done in the google website, oral and maxillofacial pathology E-books, PubMed, Research Gate, Academia, and Google scholar using the keywords "odontogenic cysts," "classification of the odontogenic cysts," "radicular cyst," "periapical cyst," "lateral inflammatory cyst," "residual cyst," "paradental cyst," "collateral inflammatory cyst," "treatment of inflammatory odontogenic cysts," and matching

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Publication Date
Tue Nov 01 2022
Journal Name
Journal Of Medicinal And Chemical Sciences
Echocardiographic Assessment of the Aortic Stenosis Valve Area: Parameters and Outcome
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Background: Among individuals who have a stenotic aortic valve, a precise assessment of aortic valve area is essential for clinical judgment. So far, no studies have been conducted to investigate and assess the role of the three dimensional echo-cardiography in the assessment of the valve stenosis. This study aims to compare and assess the precision of the measurement of the stenosis area of the aortic valve by 2D versus 3D echo-cardiography.

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Scopus
Publication Date
Sun Aug 01 2021
Journal Name
Nano Biomedicine And Engineering
In-vivo and In-vitro Anti-Acinetobacter Baumannii Activity of Citrate-Capped Silver Nanoparticles
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Silver nanoparticles (AgNPs) are of potential interest because of their effective antibacterial and antiviral activities. Capping agents are used for exhibiting a better antibacterial activity than uncapped Ag NPs. There are very few reports that have shown the usage of AgNPs for in-vivo antibacterial therapy. Citrate-capped silver nanoparticles were synthesized chemically by citrate reduction method; the size of Cit-AgNPs was determined by an atomic force microscope (AFM) and was between 15-90 nm. Acinetobacter baumannii (A. baumannii) isolates were the only sensitive species to Cit-AgNPs. MICs and MBC of Cit-AgNPs were determined by using A. baumannii. The results showed an additive effect of Cit-AgNPs. Four mice groups were infected with

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Publication Date
Thu Oct 25 2018
Journal Name
Al-nahrain Journal Of Science
Synthesis of some New 3-Substituted Heterocyclic Compounds Containing Bridgehead Nitrogen from 2-Amino Pyridine with Study Their Biological Activity
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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
Wed Feb 04 2004
Journal Name
5th Scientific Conference Of Engineering College In University Of Baghdad, 25th -27th Of February, Baghdad, Iraq
Technology and lighting in interior Design.
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