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 Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Study the effect of Ag nanoparticles and ZnO nanoparticles at different concentrations on the viscosity and surface tension of Polyacrylamide solutions
...Show More Authors

Polyacrylamide Solutions of different concentrations (0.2, 0.4, 0.6, 0.8, 1.0 %) of Ag nanoparticles and ZnO nanoparticles were prepared, the viscosities and surface tension were measured for all solutions, where measurements indicated an increase in these properties with increased concentration, where the relative viscosity of polyacrylamide/zinc nanoparticles increased from 1.275 to 2.243, and the relative viscosity of polyacrylamide/silver nanoparticles increased from 1.178 to 1.934. Viscosity is significant parameters during electrospinning process. While the surface tension of the polyacrylamide/zinc nanoparticles has changed from 0.0343 Nm-1 to .0.0.0 Nm-1 and changed from .0.000Nm-1 to.0.0.0 Nm-1. Also the constants KH and KK were

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Novel Study of Cyproheptadine Hydrochloride Precipitate Formed by Potassium hexacyanoferrate and Sodium nitroprusside using Atomic Force Microscopy
...Show More Authors

Atomic Force Microscope is an efficient tool to study the topography of precipitate. A study using Continuous Flow Injection via the use of Ayah 6SX1-T-2D Solar cell CFI Analyser . It was found that Cyproheptadine –HCl form precipitates of different quality using a precipitating agent's potassium hexacyanoferrate (III) and sodium nitroprusside. The formed precipitates are collected as they are formed in the usual sequence of forming the precipitate via the continuous flow .The precipitates are collected and dried under normal atmospheric pressure. The precipitates are subjected to atomic force microscope scanning to study the variation and differences of these precipitates relating them to the kind of response to both precipitates give

... Show More
View Publication Preview PDF
Publication Date
Mon Jun 01 2015
Journal Name
المؤتمر العلمي التخصصي الحادي والعشرون لكلية التربية/ الجامعة المستنصرية 22-23 نيسان 2015 الفيزياء
Computer Simulations of Imaging a Dirac Delta Function by a Ground-Based Optical Telescope
...Show More Authors

Two- dimensional numerical simulations are carried out to study the elements of observing a Dirac point source and a Dirac binary system. The essential features of this simulation are demonstrated in terms of the point spread function and the modulation transfer function. Two mathematical equations have been extracted to present, firstly the relationship between the radius of optical telescope and the distance between the central frequency and cut-off frequency of the optical telescope, secondly the relationship between the radius of the optical telescope and the average frequency components of the modulation transfer function.

Preview PDF
Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Study of Oral Findings, Oxidative Stress and Antioxidant Vitamin E in Serum and Saliva of Crohn's Patients on Azathioprine Monotherapy and those on Combination of Anti-TNF-α Plus Azathioprine
...Show More Authors

Background: Crohn's disease (CD) is an immunological disorder associated with chronic inflammatory process of several unspecific regions of gastrointestinal tract but frequently detected in the terminal Ilium and proximal colon or both. This disease frequently presented with various oral manifestations as a consequence of inflammatory process of the disease, nutritional deficiency or medications side effects. Several therapeutic approaches have been developed for CD management that are targeting the inflammatory process and directed at controlling the host immune response. Immunosuppressants such as Azathioprine and anti-TNF α agents as well as the combination of them have been widely used as an effective therapeutic modality with a bett

... Show More
View Publication
Crossref (2)
Crossref
Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Poly Heterocyclic Compounds, and Effect on Cancer Cell (Hep-2) In vitro.
...Show More Authors

A synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence

... Show More
View Publication Preview PDF
Scopus (3)
Scopus Clarivate Crossref
Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and characterization of novel metal complexes of (pentulose-?-lactone-2,3-enedibenzoate barbituric acid) with some metal ions
...Show More Authors

New (pentulose-?-lactone-2,3-enedibenzoate barbituric acid) (L) have been synthesized by reaction of (5-C-dimethyl malonyl-pentulose-?-lactone-2,3-enedibenzoate) with urea in alkaline media (sodium methoxide). (Ca+2, Co+2, Ni+2, Cu+2, Zn+2, Cd+2 and Hg+2) complexes of (pentulose-?-lactone-2,3-enedibenzoate barbituric acid) (L) have been prepared and characterized by (1H and 13CNMR), FTIR, (U.V-Vis) spectroscopy, Atomic absorption spectrophotometer (A.A.S), Molar conductivity measurements and Magnetic moment measurements, and the following general formula has been given for the prepared complexes [MLCl2(H2O)].XH2O, where M = (Ca+2, Co+2, Ni+2, Cu+2, Zn+2, Cd+2, Hg+2), X = five molecules with (Cd+2) complex, L = (pentulose-?-lactone-2,3

... Show More
View Publication Preview PDF
Crossref
Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
In vitro assessment of bracket adhesion post enamel conditioning with a novel etchant paste
...Show More Authors

Background: 37% phosphoric acid (PA) is the traditional enamel etching technique prior to bracket ‎adhesion, yet it has been implicated in numerous enamel injuries. The purpose of the current study was to create a calcium phosphate (CaP) etching paste in a ‎‎simplified capsule ‎formula that can underpin clinically ‎adequate bracket bond strength ‎without jeopardizing the ‎integrity of enamel upon ‎the debracketing procedure. Materials and Methods: micro-sized hydroxyapatite (HA) powder was mixed with 40% PA solution to prepare ‎experimental acidic CaP paste. Sixty human premolars were ‎assigned into two groups of 30 each. ‎Enamel conditioning was accomplished using 37% PA-gel‎ for control group and CaP paste for e

... Show More
View Publication Preview PDF
Scopus (6)
Crossref (4)
Scopus Crossref
Publication Date
Mon Apr 04 2016
Journal Name
European Journal Of Oral Sciences
Experimental polyethylene-hydroxyapatite carrier-based endodontic system: an in vitro study on dynamic thermomechanical properties, sealing ability, and measurements of micro-computed tomography voids
...Show More Authors

The dynamic thermomechanical properties, sealing ability, and voids formation of an experimental obturation hydroxyapatite-reinforced polyethylene (HA/PE) composite/carrier system were investigated and compared with those of a commercial system [GuttaCore (GC)]. The HA/PE system was specifically designed using a melt-extrusion process. The viscoelastic properties of HA/PE were determined using a dynamic thermomechanical analyser. Human single-rooted teeth were endodontically instrumented and obturated using HA/PE or GC systems, and then sealing ability was assessed using a fluid filtration system. In addition, micro-computed tomography (μCT) was used to quantify apparent voids within the root-canal space. The data were statistically analys

... Show More
View Publication
Crossref (7)
Clarivate Crossref
Publication Date
Wed Jul 22 2026
Journal Name
Research Journal Of Pharmacy And Technology
Ex vivo study of anti-leishmanial activity of artemisinin against Leishmania tropica amastigote
...Show More Authors

Leishmania parasites are the causative agent of leishmaniasis. Many studies are inspecting chemical drugs, including the use of miltefosine and amphotericin B, but curative values may be limited for these drugs with side effects due to the chemical origin, therefore, investigating less toxic therapies is essential. The aim of this study was to investigate the effectiveness of artemisinin on Iraqi strain of Leishmania tropica, by experimental macrophage ex vivo infection of amastigotes into mouse macrophage cell-line RAW264.7. Different concentrations (100, 200, 300, 400, 500)μM of artemisinin (ART) were screened to examine the susceptibility of L. tropica amastigotes to invade macrophage cell line along three times of follow up (24, 48 and

... Show More
View Publication Preview PDF
Crossref (3)
Crossref
Publication Date
Wed Sep 16 2020
Journal Name
Research Journal Of Pharmacy And Technology
Ex vivo study of anti-leishmanial activity of artemisinin against Leishmania tropica amastigote
...Show More Authors

Leishmania parasites are the causative agent of leishmaniasis. Many studies are inspecting chemical drugs, including the use of miltefosine and amphotericin B, but curative values may be limited for these drugs with side effects due to the chemical origin, therefore, investigating less toxic therapies is essential. The aim of this study was to investigate the effectiveness of artemisinin on Iraqi strain of Leishmania tropica, by experimental macrophage ex vivo infection of amastigotes into mouse macrophage cell-line RAW264.7. Different concentrations (100, 200, 300, 400, 500)μM of artemisinin (ART) were screened to examine the susceptibility of L. tropica amastigotes to invade macrophage cell line along three times of follow up (24, 48 and

... Show More
Scopus (7)
Scopus