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
Thu Dec 01 2022
Journal Name
Chemical Data Collections
Removal of an anionic Eosin dye from aqueous solution using modified activated carbon prepared from date palm fronds
...Show More Authors

View Publication
Scopus (30)
Crossref (20)
Scopus Clarivate Crossref
Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Biotech Research
Bacteriocin Production by Staphylococcus Epidermidis the Normal Flora of Outer Ear: A Potential Probiotic Against Outer Ear Infections
...Show More Authors

Scopus (2)
Scopus
Publication Date
Sun Oct 15 2017
Journal Name
Research Journal Of Applied Sciences, Engineering And Technology
Optimization of IPv6 Protocol Independent Multicast-Sparse Mode Multicast Routing Protocol based on Greedy Rendezvous Point Selection Algorithm
...Show More Authors

View Publication
Crossref
Publication Date
Tue Jan 31 2017
Journal Name
Journal Of Engineering
Studying the Adsorption of Lead from aqueous Solution using Local Adsorbent Material Produced from Waste Tires by Pyrolysis
...Show More Authors

In this research a local adsorbent was prepared from waste tires using two-step pyrolysis method. In the carbonization process, nitrogen gas flow rate was 0.2L/min at carbonization temperature of 500ºC for 1h. The char products were then preceded to the activation process at 850°C under carbon dioxide (CO2) activation flow rate of 0.6L/min for 3h. The activation method produced local adsorbent material with a surface area and total pore volume as high as 118.59m2 /g and 0.1467cm3/g, respectively. The produced . local adsorbent (activated carbon) was used for adsorption of lead from aqueous solution. The continuous fixed bed column experiments were conducted. The adsorption capacity performance of prepared activated carbons in this work

... Show More
View Publication Preview PDF
Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Educational And Psychological Researches
The impact of education differentiated strategy to modify the alternative conceptions Geographical concepts when students First grade average
...Show More Authors

The aim of this study was to know ( the impact of education differentiated strategy to modify the alternative developments of geographical concepts when students first grade average) .
      To achieve the goal of this study , researcher relied on the experimental design of a partial set , the design is ( the experimental group with a control group of post-test )
.

                                              &nbs

... Show More
View Publication Preview PDF
Publication Date
Tue Mar 03 2026
Journal Name
Scr Med
Retrieval of Migrated Guidewire Extending From Right Ventricular Apex to the Inferior Vena Cava via Pigtail-Assisted Snaring
...Show More Authors

Intravascular embolisation of foreign bodies (FB) is a rare, serious complication that may occur during central venous line insertion. A 39-yearold male in a critical condition presented to casualty department with a through-and-through chest gunshot wound. Chest X-ray showed left haemothorax; an urgent chest tube was introduced and central venous access was introduced via the right femoral vein. The guided wire used in the procedure was unintentionally pushed to reach the right ventricular apex. Echocardiography confirmed FB location. Once stabilised, the patient was referred to Iraqi Centre of Cardiac Diseases, where transcatheter retrieval was performed. To stabilise the FB, a 6F pigtail catheter was used to create a U-shaped loop in the

... Show More
Preview PDF
Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Test the Cytotoxicity of Pleurotin Extracted from an Edible Mushroom Pleurotus osteratus Against Three Human Carcinoma Cell Line
...Show More Authors

The study included selection six species of the fungi related to Pleurotus genus were evaluated for their ability to production of Pleurotin, one of them, Pleurotus ostreatus (P.11) was isolated and identified in the present study. Pleurotin was extracted with screening by Thin Layer Chromatography (TLC) and quantification High Performance Liquid Chromatography (HPLC). Cytotoxicity of Pleurotin extracted from P. ostreatus (P.11) grown in different sugar sources (galactose, mannitol, sucrose, dextrose and lactose) liquid media was test against three selected cancer cell lines, CaSki, MCF-7 and A549 addition to Human Non Cancer Fibroblast Cell Line (MRC-5). Pleurotin of P. ostreatus (P.11) grown in galactose induced the significant highest

... Show More
View Publication Preview PDF
Publication Date
Mon May 27 2019
Journal Name
Al-khwarizmi Engineering Journal
Investigation the Influence of SPIF Parameters on Residual Stresses for Angular Surfaces Based on Iso-Planar Tool Path
...Show More Authors

Incremental Sheet Metal Forming (ISMF) is a modern sheet metal forming technology which offers the possibility of manufacturing 3D complex parts of thin sheet metals using the CNC milling machine. The surface quality is a very important aspect in any manufacturing process. Therefore, this study focuses on the resultant residual stresses by forming parameters, namely; (tool shape, step over, feed rate, and slope angle) using Taguchi method for the products formed by single point incremental forming process (SPIF). For evaluating the surface quality, practical experiments to produce pyramid like shape have been implemented on aluminum sheets (AA1050) for thickness (0.9) mm. Three types of tool shape used in this work, the spherical tool ga

... Show More
View Publication Preview PDF
Crossref (4)
Crossref
Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
The Influence of Biologically Synthesized Copper Nanoparticles on the Biofilm Produced by Staphylococcus haemolyticus 1solated from Seminal Fluid
...Show More Authors

     Staphylococcus haemolyticus is one of the most frequently isolated coagulase-negative staphylococci. The ability to form biofilm is considered as one of the most important virulence factors of coagulase negative staphylococci. There is only limited knowledge of the nature of S. haemolyticus biofilms. This study was aimed at evaluating the ability of S. haemolyticus strains to produce biofilm in the presence of copper oxide nanoparticles (CuONPs). The biological synthesis of nanoparticles is an environmentally friendly approach for large-scale production of nanoparticles. Copper oxide nanoparticles were produced in the current study from the S. haemolyticus viable cell filtrate. UV-visible (UV-Vis) spectroscopy, X-ray diffra

... Show More
Scopus (2)
Scopus Crossref
Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Photochemistry And Photobiology A: Chemistry
Silver oxide-zeolite for removal of an emerging contaminant by simultaneous adsorption-photocatalytic degradation under simulated sunlight irradiation
...Show More Authors

View Publication
Scopus (48)
Crossref (43)
Scopus Clarivate Crossref