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
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Biochemical and Histological Study of Aminoacylase-1 Purified from Amniotic Fluid in Rats with Oxidative Stress Induced by Lead Acetate
...Show More Authors

This work involves separating and studying the aminoacylase-1 (ACY1) of amniotic fluid from healthy pregnant, mainly one peak with higher activity has been isolated by DEAE-Cellulose ion exchange from the proteinous supernatant produced by deposition of proteins using ammonium sulfate  (65%) after dialysis. The purification folds reaching to 19 folds also gave one protein peak when injected into the gel filtration column, a high ACY1 purity was obtained, with 38 folds of purification. It was found that the molecular weight of the isolated ACY1 was up to 46698 Dalton when using gel chromatography technique.The effect of ACY1 isolate was studied on rats with oxidative stress caused by lead acetate(LA) at 40 mg / kg body weight and compare

... Show More
View Publication Preview PDF
Scopus (5)
Scopus Clarivate Crossref
Publication Date
Sat Apr 01 2023
Journal Name
Digital Communications And Networks
Dynamic channel estimation-aware routing protocol in mobile cognitive radio networks for smart IIoT applications
...Show More Authors

View Publication
Scopus (15)
Crossref (11)
Scopus Clarivate Crossref
Publication Date
Mon May 01 2017
Journal Name
2017 24th International Conference On Telecommunications (ict)
Load balancing by dynamic BBU-RRH mapping in a self-optimised Cloud Radio Access Network
...Show More Authors

View Publication
Crossref (8)
Crossref
Publication Date
Wed Jan 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, characterization and bioactivity study of mixed-lig and complexes with some metal ions for new dithiocarbamate,3-aminophenol
...Show More Authors

View Publication
Scopus Crossref
Publication Date
Tue Mar 03 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Periodontal health status of heavy and light smokers and its correlation with salivary superoxide dismutase enzyme (A comparative study)
...Show More Authors

Background: Periodontal disease is a chronic bacterial infection that affects the gingiva and bone supporting the teeth. Smoking, which is an important risk factor for periodontitis, induce oxidative stress in the body and cause an imbalance between reactive oxygen species (ROS) and antioxidants, such as superoxide dismutase (SOD). This study aimed to evaluate the influence of smoking on periodontal health status by estimating the levels of salivary SOD level in non-smokers (controls) and light and heavy smokers and to test the correlation between the SOD enzyme level and the clinical periodontal parameters in each group. Materials and Methods: The study sample consisted of 75 male, with age ranged from 35 to 50 years. Clinically, the perio

... Show More
View Publication Preview PDF
Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
In Vivo Toxicity Study of Nerium oleander's Leaves and Flowers Aqueous Extracts in Mice (Cytogenetic, Biochemical and Hematological Study)
...Show More Authors

The present research was carried out to assess the toxic effect of oral administration of the aqueous extract of Nerium oleander leaves and flowers daily at doses of (25) mg/kg body weight for four weeks in mice. The toxicity of this plant parts was determined after two and four weeks by measuring the parameters of cytogenetic (mitotic index, micronucleus %), and serum levels of the hematological (RBC, Hb, WBC) and biochemical (GOT, GPT, ALT, AST) indexes in comparison with that of the control (normal saline), also clinical signs were determined. The results showed a significant decrease in mitotic index while an obvious raise was seen in micronucleus percentage in comparison with that of the control after the two periods of admini

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sun Mar 31 2024
Journal Name
Journal Of Optics
Novel characteristics of CQDs synthesized by electrochemical method
...Show More Authors

View Publication
Scopus (1)
Crossref (2)
Scopus Clarivate Crossref
Publication Date
Tue Jun 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Using Artificial Neural Network to Predict Rate of Penetration from Dynamic Elastic Properties in Nasiriya Oil Field
...Show More Authors

   The time spent in drilling ahead is usually a significant portion of total well cost. Drilling is an expensive operation including the cost of equipment and material used during the penetration of rock plus crew efforts in order to finish the well without serious problems. Knowing the rate of penetration should help in speculation of the cost and lead to optimize drilling outgoings. Ten wells in the Nasiriya oil field have been selected based on the availability of the data. Dynamic elastic properties of Mishrif formation in the selected wells were determined by using Interactive Petrophysics (IP V3.5) software based on the las files and log record provided. The average rate of penetration and average dynamic elastic propert

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Phenol Compounds from Aqueous Solution Using Coated Sand Filter Media
...Show More Authors

Coated sand (CS) filter media was investigated to remove phenol and 4-nitrophenol from aqueous solutions in batch experiments. Local sand was subjected to surface modification as impregnated with iron. The influence of process variables represented by solution pH value, contact time, initial concentration and adsorbent dosage on removal efficiency of phenol and 4-nitrophenol onto CS was studied. Batch studies were performed to evaluate the adsorption process, and it was found that the Langmuir isotherm effectively fits the experimental data for the adsorbates better than the Freundlich model with the CS highest adsorption capacity of 0.45 mg/g for 4-nitrophenol and 0.25 mg/g for phenol. The CS was found to adsorb 85% of 4-nitrophenol and

... Show More
View Publication Preview PDF
Publication Date
Thu Apr 27 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Anticancer Activities of Some Heterocyclic Compounds Containing an Oxygen Atom: A Review
...Show More Authors

The purpose of this study is to underline the progression and development of research regarding oxygen-containing heterocycles as well as the contribution that some oxygen-containing heterocycles have made as anticancer medicines. A series of publications about the antitumor effects of derivatives of heterocyclic compounds containing an oxygen atom, such as furan, benzofuran, oxazole, benzoxazole, and oxadiazole, were evaluated, and their anticancer activities showed encouraging results when compared to those of established standard treatments.

View Publication
Scopus (6)
Crossref (4)
Scopus Crossref