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 Jan 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Synthesis of anti-corrosion polymers from thiadiazole
...Show More Authors
Abstract<p>One of the biggest problems facing many industries particularly oil, is the problem of corrosion, where the metal parts under the influence of the vital factors are eroded during use and storage, therefore, to lift the metal’s ability and to protect it against corrosion, corrosion inhibitors are used. For the first time in this research, polymers which contain sulfur - heterocyclic ring with a thiadiazole base were made. Anti- corrosion polymers were made on two stages, in the first stage, thiadiazole was made from hydrazine hydrate reaction to carbon disulfide, afterwards the first product was reacted with an excess of hydrazine. In the second stage, polymers were prepared by the r</p> ... Show More
View Publication
Scopus (1)
Scopus Crossref
Publication Date
Sat Apr 30 2022
Journal Name
Biomedical Research And Therapy
Association between anti-collagen type II autoantibodies and the acute rheumatoid arthritis phenotype in a cohort of rheumatoid arthritis patients
...Show More Authors

View Publication
Scopus (1)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Mon Jan 01 2024
Journal Name
Cytokine
Evaluation of IL-8, nitric oxide and macrophage inhibitory factor as clinical circulatory markers in patients with cutaneous leishmaniasis, before and during sodium stibogluconate treatment
...Show More Authors

The clinical spectrum of cutaneous leishmaniasis (CL), an intracellular parasitic pathogen, ranges from a single sore healing to chronic crusty lesions with a manifestation of treatment resistance. The complicated interaction between Leishmania bodies and the early immune response, including innate and adaptive mechanisms, determines the evolution of nodules. This study examined the levels of the chemoattractant interleukin 8 (IL-8), pro-inflammatory nitric oxide (NO), and immunoregulatory macrophage inhibitory factor (MIF) in the serum of subjects recently diagnosed with cutaneous leishmaniasis, in parallel with patients being monitored during consecutive sodium stibogluconate (Pentostam) treatment. A total of 161 serum samples of newly di

... Show More
View Publication
Scopus (9)
Crossref (3)
Scopus Clarivate Crossref
Publication Date
Fri Jul 01 2016
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
EARTH SURFACE PROCESSES AND LAND FORMS OF SOUTH WEST RAZZAZA LAKE-CENTRAL IRAQ
...Show More Authors

    Land forms are result from interaction between lithosphere, atmosphere, hydrosphere and biosphere. Lithosphere composed of lithologic units and the main units of the study area are: limestone, marl, marley limestone, sandstone, pebbly sandstone, mudstone, claystone and secondary gypsum in addition to Quaternary sediments. Landforms of the study area can be subdivided according to their origin into many units: 1- Structural- denudational: plateau, mesas, hills, cliffs and wadis; 2- Denudational: desert pavement and mushroom rock; 3-Mass movements; 4- Solution: lake, salt marsh, piping caves; 5- Springs; 6- Fluvial: terraces, alluvial fan, infilled wadi, flood plain; 7- Drainage units; 8-Evaporational: sabkha, secondary

... Show More
View Publication Preview PDF
Publication Date
Wed Jun 29 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Study the Activity of some plant resources as natural antioxidant: Study the Activity of some plant resources as natural antioxidant
...Show More Authors

This study was done to test the activity of some plant extracts as antioxidant agents. The plants were (Morus rubra, Hibiscus sabdariffa L ., Rhus coriaria L., Anethum graveolens and Petroselinum sativum).
Ethanolic 98% (24 hours/ 25˚c) and distilled water (30 minutes/ 25˚c have been used for extraction.The Total phenols, total flavonoids, total anthocyanin, antioxidant activities were studied.
The extract of Morus rubra was chosen because it has a higher antioxidant activity.
The phenolic extract of Morus rubra was prepare and examined by application it in burger . The antioxidant activity test of Morus rubra was made before and after 3,6 days of cold storage. The sensory evaluation of all treatments were done within 5,1

... Show More
View Publication Preview PDF
Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
The Effect of Variable Load on Dynamic Behavior of Thin Pipe by Hamilton Principle and Cfx-Ansys
...Show More Authors

This paper presents the study and analysis, analytically and numerical of circular cylindrical shell pipe model, under variable loads, transmit fluid at the high velocity state (fresh water). The analytical analysis depended on the energy observation principle (Hamilton Principle), where divided all energy in the model to three parts , strain energy, kinetic energy and transmitted energy between flow and solid (kinetic to potential energy). Also derive all important equations for this state and approach to final equation of motion, free and force vibration also derived. the relations between the displacement of model function of velocity of flow, length of model, pipe thickness, density of flowed with location coordinate x-axis and angle

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Feb 23 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of MMP1 and TIMP1 as markers of migration in Hodgkin’s and non-Hodgkin’s lymphoma of the head and neck region (A comparative study)
...Show More Authors

Background: Malignant lymphoma is a term that describes primary tumors of the lymphoreticular system, almost all of which arise from lymphocytes.MMP-1 is the most ubiquitously expressed interstitial collagenase, a subfamily of MMPs that cleaves stromal collagens. It is also called collagenase-1.TIMPs which inhibits MMP activity and thereby restrict extracellular matrix breakdown, TIMP-1 is a stromal factor that has a wide spectrum of functions in different tissues. Material and Methods: This study was performed on (68) formalin-fixed, paraffin-embedded blocks, histopathologically diagnosed as lymphoma (head and neck lesions). Immunohistochemical staining of MMP1and TIMP1 was performed on each case of the study sample. Results: The expressio

... Show More
View Publication Preview PDF
Publication Date
Tue Jun 14 2005
Journal Name
Iraqi Journal Of Laser
Design and Operation of Mini-TEA CO2 Laser and Investigation of Preionization Effect
...Show More Authors

A Mini-TEA CO2 laser system was designed and operated to obtain a pulse at 10.6 μm. Output energy of 30 mJ, with preionization pins, and pulse duration of 100ns were obtained. While an output energy of 6mJ and pulse duration of 100 ns in absence of pre-ionization were obtained. The system was operated with Ernest profile main-discharge electrodes. Dependencies of supply voltage and output laser energy on the pressure inside laser cavity were investigated as well as dependencies of supply voltage and output energy on the main capacitor(8CO2 : 8N2 : 82He :2CO). Efficiency of was calculated to be 4.4%.

View Publication Preview PDF
Publication Date
Fri Aug 13 2021
Journal Name
Neural Computing And Applications
Integration of extreme gradient boosting feature selection approach with machine learning models: application of weather relative humidity prediction
...Show More Authors

View Publication
Scopus (70)
Crossref (59)
Scopus Clarivate Crossref
Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical Investigation and Pharmacological Activity of Solidago canadensis L. against H1N1 Virus, involving the Separation and Identification of Three New Compounds
...Show More Authors

Scopus (1)
Scopus