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
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Eco-Friendly Synthesis of Ag-ZnO Nanocomposite Using Aloe-vera, Hibiscus Sabdariffa Plants and Their Antibacterial and Anti-fungi Activities
...Show More Authors

The current study used extracts from the aloe vera (AV) plant and the hibiscus sabdariffa flower to make Ag-ZnO nanoparticles (NPs) and Ag-ZnO nanocomposites (NCs). Ag/ZnO NCs were compared to Ag NPs and ZnO NPs. They exhibited unique properties against bacteria and fungi that aren't present in either of the individual parts. The Ag-ZnO NCs from AV showed the best performance against E. coli, with an inhibition zone of up to 27 mm, compared to the other samples. The maximum absorbance peaks were observed at 431 nm and 410 nm for Ag NPs, at 374 nm and 377 nm for ZnO NPs and at 384 nm and 391 nm for Ag-ZnO NCs using AV leaf extract and hibiscus sabdariffa flower extract, respectively. Using field emission-scanning electron microscopes (FE-

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sat Nov 28 2020
Journal Name
The Iraqi Journal Of Science
Removal of Aniline Blue from Textile Wastewater using Electrocoagulation with the Application of the Response Surface Approach
...Show More Authors

This paper investigated the treatment of textile wastewater polluted with aniline blue (AB) by electrocoagulation process using stainless steel mesh electrodes with a horizontal arrangement. The experimental design involved the application of the response surface methodology (RSM) to find the mathematical model, by adjusting the current density (4-20 mA/cm2), distance between electrodes (0.5-3 cm), salt concentration (50-600 mg/l), initial dye concentration (50-250 mg/l), pH value (2-12 ) and experimental time (5-20 min). The results showed that time is the most important parameter affecting the performance of the electrocoagulation system. Maximum removal efficiency (96 %) was obtained at a current density of 20 mA/cm2, distance be

... Show More
Crossref (8)
Crossref
Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Engineering And Sustainable Development
Improving Performance Classification in Wireless Body Area Sensor Networks Based on Machine Learning Techniques
...Show More Authors

Wireless Body Area Sensor Networks (WBASNs) have garnered significant attention due to the implementation of self-automaton and modern technologies. Within the healthcare WBASN, certain sensed data hold greater significance than others in light of their critical aspect. Such vital data must be given within a specified time frame. Data loss and delay could not be tolerated in such types of systems. Intelligent algorithms are distinguished by their superior ability to interact with various data systems. Machine learning methods can analyze the gathered data and uncover previously unknown patterns and information. These approaches can also diagnose and notify critical conditions in patients under monitoring. This study implements two s

... Show More
View Publication
Scopus Crossref
Publication Date
Wed Jun 01 2022
Journal Name
Civil And Environmental Engineering
A Soil-Pile Response under Coupled Static-Dynamic Loadings in Terms of Kinematic Interaction
...Show More Authors
Abstract<p>Although the axial aptitude and pile load transfer under static loading have been extensively documented, the dynamic axial reaction, on the other hand, requires further investigation. During a seismic event, the pile load applied may increase, while the soil load carrying capacity may decrease due to the shaking, resulting in additional settlement. The researchers concentrated their efforts on determining the cause of extensive damage to the piles after the seismic event. Such failures were linked to discontinuities in the subsoil due to abrupt differences in soil stiffness, and so actions were called kinematic impact of the earthquake on piles depending on the outcomes of laboratory</p> ... Show More
Scopus (11)
Crossref (7)
Scopus Clarivate Crossref
Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Complete Blood Count and saliva parameters as an indicator for infected patients with coronavirus covid-19
...Show More Authors

Background: Coronavirus, which causes respiratory illness, has been a public health issue in recent decades. Because the clinical symptoms of infection are not always specific, it is difficult to expose all suspects to qualitative testing in order to confirm or rule out infection as a test. Methods: According to the scientific studies and investigations, seventy-three results of scientific articles and research  were obtained using PubMed, Medline, Research gate and Google Scholar. The research keywords used were COVID-19, coronavirus, blood parameters, and saliva. Results: This review provides a report on the changes in the blood and saliva tests of those who are infected with the COVID-19.COVID-19 is a systemic infection that has

... Show More
View Publication Preview PDF
Scopus (2)
Crossref (2)
Scopus Crossref
Publication Date
Wed Jun 21 2023
Journal Name
Journal Of Electrochemical Science And Engineering
Phenol removal by electro-Fenton process using a 3D electrode with iron foam as particles and carbon fibre modified with graphene
...Show More Authors

The 3D electro-Fenton technique is, due to its high efficiency, one of the technologies suggested to eliminate organic pollutants in wastewater. The type of particle electrode used in the 3D electro-Fenton process is one of the most crucial variables because of its effect on the formation of reactive species and the source of iron ions. The electrolytic cell in the current study consisted of graphite as an anode, carbon fiber (CF) modified with graphene as a cathode, and iron foam particles as a third electrode. A response surface methodology (RSM) approach was used to optimize the 3D electro-Fenton process. The RSM results revealed that the quadratic model has a high R2 of 99.05 %. At 4 g L-1 iron foam particles, time of 5 h, and

... Show More
View Publication Preview PDF
Scopus (1)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Fri Aug 28 2020
Journal Name
2 Nd Al-noor International Conference For Science And Technology
Removal of Sulfur Compounds in Iraqi Kerosene Using 1-Ethyl -3- Methyllimidazolium Acetate
...Show More Authors

In the present study, 1-ethyl -3-methyllimidazolium acetate ionic liquid is introduced for extractive desulfurization of Iraqi kerosene (1622ppm) and compared with 1-ethyl -3- methyllimidazolium tetrafloroborate. The effect of ionic liquid/ fuel ratio (1/9, 1/4, 1/2), temperature (25, 30,40oC), stirring speed (300,450rpm) and time (10, 30, 90, 180, 360 min) were studied. Sulfur compound analysis was performed using X-Ray fluorescence. The ionic liquid with acetate anion (OAc) showed better performance than tetrafloborate (BF4). The maximum extraction efficiency was 32% achieved at 1/2 IL/Fuel and 40oC after 90min. The oxidation step using hydrogen peroxide (8ml/200ml), catalyzed by acetic acid (2ml) and followed by ionic liquid extraction h

... Show More
Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
A Study on Transportation Models in Their Minimum and Maximum Values with Applications of Real Data
...Show More Authors

The purpose of this paper is to apply different transportation models in their minimum and maximum values by finding starting basic feasible solution and finding the optimal solution. The requirements of transportation models were presented with one of their applications in the case of minimizing the objective function, which was conducted by the researcher as real data, which took place one month in 2015, in one of the poultry farms for the production of eggs

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Mar 25 2021
Journal Name
International Journal Of Drug Delivery Technology
A comparative study of retinol-binding protein-4 and progranulin in iraqi women with thyroid disorder
...Show More Authors

Thyroid hormones (TH) regulate the metabolic processes required for normal development and growth; also, to organizemetabolism in adults, any defect in thyroid function leads to abnormality in thyroid hormones level. The current study hasbeen designed to find the relationship between retinol-binding protein-4 and progranulin in the serum of Iraqi women withhypothyroidism and hyperthyroidism, also, to study whether these patients are exposed to a risk of developing diabetes mellitus,and PGRN may be a biomarker in detection early stage of diabetes mellitus.Materials and Methods: in this study, serum samples were obtained from 50 Iraqis women patients, [25 patients withhypothyroidism (G2) and 25 patients with hyperthyroidism (G3)] in addition

... Show More
Scopus (2)
Scopus
Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis ,spectroscopic study of Antipyryl azo 2-Naphthol and use it as new reagent for determination of Co(II) and Cu(II)
...Show More Authors

A simple ,accurate and sensitive spectrophotometric method has been developed the determination of Cobalt(II) and Cupper (II) .The method is based on the chelation of Co(II) and Cu(II) ions with 4-(4´-pyrazolon azo) -2-Naphthol(APAN) in aqueous medium . The complexes have a maximum absorption at (513) and (506) nm and ? max 0.531×10 4 and 0.12×10 5 L.mol -1.cm -1 for Co(II) and Cu(II) respectively .The reagent and two complexes have been prepared in ethanolic solution.The stoichiometry of both complexes were found to be 1:2 (metal :legend) .The effects of various cations and anions on Co(II) and Cu(II) determination have been investigated .The stability constants and standard deviations for Co(II) and Cu(II) 0.291 x107 ,0.909X108 L.mol

... Show More
View Publication Preview PDF
Crossref