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 14 2023
Journal Name
4th International Conference Of Modern Technologies In Agricultural Sciences
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
...Show More Authors

The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization design (CRD), with three replicates for each treatment at th

... Show More
Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
...Show More Authors
Abstract<p>The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des</p> ... Show More
View Publication
Scopus (1)
Crossref (1)
Scopus Crossref
Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Assessment of Pro Hepcidin and Related with Iron Profile on Hemodialysis Men Patients
...Show More Authors

Patients with renal failure in the final stages undergo the treatment by hemodialysis. Hemodialysis is used to reinstate the intracellular and extracellular fluid environment, by propagation of molecules in solution through a semipermeable membrane along an electrochemical concentration gradient. Blood catching in the dialysis machine and the recurrent phlebotomy may lead to losing about 1-3 g of iron per year. Prohepcidin hormone is an acute phase protein (type II) that plays a major role in the systemic iron irregularities as it is a mediator of anemia in inflammation and regulator of iron metabolism. This study aims to evaluate the effect of hemodialysis on iron hemostasis and its relationship with prohepcidin as an inflammatory mark

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
The Association between CRP Levels with Comorbidities, Species, and Complications of Severe Malaria
...Show More Authors

Background: Malaria remains a leading cause of mortality in sub-Saharan Africa (including Sudan). C-reactive protein (CRP) is useful as   a marker of severity in malaria. African studies have shown that serum CRP levels correlate with parasite burden and complications in malaria, especially falciparum. However, there are no data on CRP levels in Sudanese malaria patients.

This study aims to evaluate the association between CRP levels with comorbidities, species, and complications of severe malaria

Subjects and Methods: A cross-sectional study enrolled 65 severe malaria patients at Khartoum state hospitals during the period from April to June2021. Manifestations of severe

... Show More
View Publication Preview PDF
Crossref
Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Synthesis and spectral studies of heterocyclic azo dye complexes with some transition metals
...Show More Authors

View Publication Preview PDF
Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Assessment of risk factors for myocardial infarction and its relationship with some variables
...Show More Authors

The aim of the study is to assess the risk factors which lead to myocardial infarction and relation to some variables. The filed study was carried out from the 1st of April to the end of Sept. 2005. The Sample of the study consisted of (100) patients in lbn-Albeetar and Baghdad Teaching Hospital. The result of the study indicated the following; 45% of patients with age group (41-50) were more exposed to the disease and there is no significant difference was seen in the level of education, Martial status, weight and height. The result shows that there are significant difference in risk factors like hypertension, cholesterol level in blood and diabetes. When analyzed by T.test at level of P < 0.01 and there are significant difference in smoki

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
identification of fungi and their toxins associated with imported rice grain to iraq
...Show More Authors

The study included the investigation of fungi ringed and inventory and Aflatoxins in rice and recorded average temperatures and humidity 22.75 degree Celsius and 13.2% respectively were obtained 1356 isolation innate possible diagnosis 15 species inherent in rice imported back to 8 races represented races b Fusarium , Cladosporium, Aspergillus and Alternaria

View Publication Preview PDF
Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Synthesis, Characterization, Thermal Analysis and Structural Studies of New Complexes with Tetradentate Ligand
...Show More Authors

Some new complexes of 4-(5-(1,5-dimethyl-3-oxo-2-phenyl pyrazolidin-4- ylimino)-3,3-dimethyl cyclohexylideneamino) -1,5- dimethyl-2- phenyl -1H- pyrazol -3(2H) –one (L) with Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) were prepared. The ligand and its metal complexes were characterized by phisco- chemical spectroscopic techniques. The spectral data were suggested that the (L) as a neutral tetradentate ligand is coordinated with the metal ions through two nitrogen and two oxygen atoms. These studies revealed Octahedral geometries for all metal complexes, except square planar for Pd(II) complex. Moreover, the thermodynamic activation parameters, such as ?E*, ?H, ?S, ?G and K are calculated from the TGA curves using Coa

... Show More
View Publication Preview PDF
Crossref
Publication Date
Fri Nov 01 2013
Journal Name
Romanian Biotechnological Letters
Elicitation of pseudomonas aeruginosa with live and dead microbial cells enhances phenazine production
...Show More Authors

Scopus (9)
Scopus
Publication Date
Fri Nov 01 2024
Journal Name
Egyptian Journal Of Veterinary Sciences
Contamination with Proteus and Staphylococcus spp. Effect on Physical Properties of Sheep Semen
...Show More Authors

View Publication
Scopus Clarivate Crossref