Preferred Language
Articles
/
_BfcjZIBVTCNdQwC_LZh
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
...Show More Authors

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.

Scopus Crossref
View Publication
Publication Date
Tue Jun 30 2015
Journal Name
Al-kindy College Medical Journal
Major inflammatory patterns of chronic sinonasal diseases and their accompanied anatomical variations; CT scan review
...Show More Authors

Background: Because of wide use of Functional Endoscopic Sinus Surgery (FESS) technique in the recent years and basic role of coronal computed tomography (CT) scan in demonstrating the normal drainage route of para-nasal sinuses, identifying the major patterns of inflammatory sinonasal disease and accompanied anatomical variations is essential for appropriate preoperative surgical planning. In review of publisthed literature, there is no data on CT patterns of chronic inflammatory sinonasal disease and their accompained anatomical variations of nose and PNS in our local population.Objectives: was to determine the frequency of CT patterns and variations in patients with sinonasal symptoms.Methods: This was a cross sectional descriptive st

... Show More
View Publication Preview PDF
Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Serum Chitotriosidase level as a Novel Biomarker for Therapeutic Monitoring of Nephropathic Cystinosis among the Iraqi children
...Show More Authors

Background: Cystinosis is a rare autosomal recessive lysosomal storage disease with high morbidity and mortality. It is caused by mutations in the CTNS gene that encodes the cystine transporter, cystinosin, which leads to lysosomal cystine accumulation. It is the major cause of inherited Fanconi syndrome, and should be suspected in young children with failure to thrive and signs of renal proximal tubular damage. The diagnosis can be missed in infants, because not all signs of renal Fanconi syndrome are present during the first months of life. Elevated white blood cell cystine content is the cornerstone of the diagnosis. Since chitotriosidase (CHIT1 or chitinase-1) is mainly produced by activated macrophages both in normal and inflammator

... Show More
View Publication Preview PDF
Scopus (2)
Scopus Crossref
Publication Date
Tue Jan 03 2023
Journal Name
College Of Islamic Sciences
Narrative Structures in the Novel “Qiamat Baghdad” for the Novelist Alia Talib – Semiotic Study
...Show More Authors

 

Abstract

The human mind knew the philosophy and logic in the ancient times, and the history afterwards, while the semiotics concept appeared in the modern time, and became a new knowledge field like the other knowledge fields. It deals, in its different concepts and references, with the processes that lead to and reveals the meaning through what is hidden in addition to what is disclosed. It is the result of human activity in its pragmatic and cognitive dimensions together. The semiotic token concept became a knowledge key to access all the study, research, and  investigation fields, due to its ability of description, explanation, and dismantling. The paper is divided into two sections preceded by a the

... Show More
View Publication Preview PDF
Publication Date
Mon Jun 01 2015
Journal Name
Journal Of The College Of Languages (jcl)
Emotions conflict In Balzac’s novel The Father Goriot And Stendhal’s The Red and The Black
...Show More Authors

Au XIXe siècle, avec l’excès de la passion, le roman français commence à avoir de nouvelles figures. Il tend à être un reflet de la pensée et de la passion. Stendhal et Balzac révèlent ainsi le conflit de l’âme et donnent à leur héros l’impression que tout est permis.

                Ces protagonistes doivent, d’une part, subir des fluctuations psychologiques, et d’autre part, ces héros doivent être capables de faire face aux rancunes et aux conflits destructeurs. Les personnages stendhaliens et balzaciens finissent par croire que leur combat ne portera pas ses fruits, parce que toute passion déséquilibrée mènera, soit à la fol

... Show More
View Publication Preview PDF
Publication Date
Sun Nov 26 2017
Journal Name
Journal Of Engineering
Compression Index and Compression Ratio Prediction by Artificial Neural Networks
...Show More Authors

Information about soil consolidation is essential in geotechnical design. Because of the time and expense involved in performing consolidation tests, equations are required to estimate compression index from soil index properties. Although many empirical equations concerning soil properties have been proposed, such equations may not be appropriate for local situations. The aim of this study is to investigate the consolidation and physical properties of the cohesive soil. Artificial Neural Network (ANN) has been adapted in this investigation to predict the compression index and compression ratio using basic index properties. One hundred and ninety five consolidation results for soils tested at different construction sites

... Show More
View Publication Preview PDF
Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction of Fracture Pressure Gradient in Halfaya Oilfield
...Show More Authors

   Fracture pressure gradient prediction is complementary in well design and it is must be considered in selecting the safe mud weight, cement design, and determine the optimal casing seat to minimize the common drilling problems. The exact fracture pressure gradient value obtained from tests on the well while drilling such as leak-off test, formation integrity test, cement squeeze ... etc.; however, to minimize the total cost of drilling, there are several methods could be used to calculate fracture pressure gradient classified into two groups: the first one depend on Poisson’s ratio of the rocks and the second is fully empirical methods. In this research, the methods selected are Huubert and willis, Cesaroni I, Cesaroni II,

... Show More
View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Sat Nov 05 2022
Journal Name
Hiv Nursing
Coordination Compounds of Carbonyl Oxygen and Indole Nitrogen Bidentate Ligand; Synthesis, Structural Characterisation and Biological Activity
...Show More Authors

The synthesis of the bisaldehyde ligand 2-(1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)malonaldehyde (B) and its coordinated compounds with Cr(III), Mn(II), Fe(II), Co(II), Ni(II) and Cu(II) ions are reported. The synthetic route of B was completed by adopting the Vilsmeier-Haack reaction. This was based on the mixing of 1,1,2-trimethyl-1H-benzo[e]indole with phosphoryl trichloride and N, N-dimethylformamide (anhydrous) that gave the aminomethylenemalondialdehyde. The use of POCl3 and DMF was aimed to give the Vilsmeier-Haack intermediate, which was kept at 5°C and then heated with stirring at 85°C. The addition of an aqueous NaOH solution (35%) to the reaction mixture resulted in the isolation of B. The monomeric coordinated comp

... Show More
Publication Date
Wed Mar 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization and Antimicrobial Evaluation of New Azo Compounds Derived from Sulfonamides and Isatin Schiff Base
...Show More Authors

The present study deals with the synthesis of four different azo-azomethine derivatives; this is done by two steps; the first step is diazotization of sulfonamides (sulfanilamide, sulfacetamide, sulfamethoxazole, and sulfadiazine) separately, followed by the second step; the coupling reaction of diazotized compounds with isatin bis-Schiff base named 3-((4-nitrobenzylidene) hydrazono)indolin-2-one. The later one (bis-Schiff base) was synthesized by the reaction of 3-hydrazono-indolin-2-one with p-nitrobenzaldehyde. The chemical structures of newly synthesized compounds were approved on the basis of their FTIR, 1H-NMR, and CHNS elemental analysis data results. The synthesized azo compounds were tested in vitro for their antimicrobial potentia

... Show More
Scopus (22)
Scopus
Publication Date
Fri Dec 01 2023
Journal Name
International Society For The Study Of Vernacular Settlements
Place Identity and Urban Uniqueness: Insights from the AlRusafa Area, Old Baghdad, Iraq
...Show More Authors

View Publication
Crossref (2)
Crossref
Publication Date
Fri Jun 09 2017
Journal Name
Iraqi National Journal Of Chemistry
Synthesis and Characterization of some New Oxazepine Compounds Derived from D-Erythroascorbic Acid
...Show More Authors

This search include the synthesis of some new 1,3-oxazepine derivatives have been prepared, starting from reaction of L-ascorbic acid with dry acetone in presence of dry hydrogen chloride afforded the acetal (I). Treatment of the latter with p-nitrobenzoyl chloride in pyridine yielded the ester (II) which was dissolved in (65%) acetic acid in absolute ethanol yielded the glycol (III). The reaction of the glycol (III) with sodium periodate in distilled water at room temperature produced the aldehyde (IV). The compound (V) [4-(1,3-dioxoisoindolin-2-yl)benzoic acid] was synthesized by reaction p-aminobenzoic acid and phthalic anhydride in presence of (gla. CH3COOH). Reaction of compound (V) with thionyl chloride produced [4-(1,3-dioxoisoindoli

... Show More
Preview PDF