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
Sat Jun 01 2019
Journal Name
2019 International Symposium On Networks, Computers And Communications (isncc)
An Interference Mitigation Scheme for Millimetre Wave Heterogeneous Cloud Radio Access Network with Dynamic RRH Clustering
...Show More Authors

View Publication
Crossref (2)
Crossref
Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
A study of anti fungal activity of a combination of essential oils from medical herbs against water molds
...Show More Authors

The aim of this study is to evaluate the anti fungal activity of a combination of essential oils against water molds. HPLC analysis was done to evaluate the quantity and quality of the active compounds in this combination which extracted from three herbs( Peppermint Menthapiperita ,Thyme Thymusvulgaris, Common sage Salvia officinalis L.) and the active compounds are Camphor,Menthol,,Thujone and Thymol with different concentrations. In this study (MIC) , (MFC) were measured and (LD50) determined after 48,96 h from fingerlings treatment of common carp in aquariums .The results of (MIC) were 0.025µl/ml for Aphanomyces sp. and 0.015µl/ml for both Achlya sp. and Fusariumsolani which showed significant differences(p<0.05) from Malachite gre

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Sep 26 2019
Journal Name
Journal Of Pharmaceutical Research International
Synthesis and identification of novel 2-thioxoimidazolidin-4-one derivatives containing azo and ester groups
...Show More Authors

The compounds 3-[4̄-(4˭-methoxybenzoyloxy) benzylideneamino]-2-thioxo-imidazolidine-4-one(3)aand 4-(1-(5-oxo- 2-thioxoimidazolidin-1-ylimino)ethyl)phenyl acetate(3)b were prepared from the reaction of aromatic aldehyde or ketone(1)a,bwith thiosemicarbazide to give aryl thiosemicarbazones(2)a,b ,followed by cyclization with ethylchloroacetate in the presence of fused sodium acetate. Treatment the compounds(3)a,bwith 4- hydroxybenzenediazoniumchloride yielded the correspondings4-((4-((4-hydroxyphenyl)diazenyl)-5-oxo-2- thioxoimidazolidin-1-ylimino)methyl)phenyl 4-methoxybenzoate(4)aand4-(1-(4-((4-hydroxyphenyl)diazenyl)-5-oxo-2- thioxoimidazolidin-1-ylimino)ethyl)phenyl acetate(4)b.The new 2-thioxo-imidazolidin-4-one with esters (5-7)a,b sy

... Show More
Preview PDF
Publication Date
Mon Jan 01 2024
Journal Name
Current Chemistry Letters
Synthesis and characterisation of novel metal-organic frameworks (MOFs) based on zirconium and bicinchoninic acid
...Show More Authors

Metal-organic frameworks (MOFs) are a relatively new class of materials of unique porous structures and exceptional properties. Currently, more than 110,000 types of MOFs have been reported among the countless possibilities. In this study, we have synthesised a novel MOF using zirconium chloride as the metal source and 4,4'-dicarboxy-2,2'-biquinoline (bicinchoninic acid disodium salt) as the linker, which reacted in N,N-Dimethylformamide (DMF) solvent. Three preparation methods were employed to prepare five types of the MOF, and they were compared to optimize the synthesis conditions. The resulting MOFs, named Zr-BADS, were characterised using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microscopy, and

... Show More
View Publication
Scopus (4)
Crossref (4)
Scopus Crossref
Publication Date
Thu Sep 26 2019
Journal Name
International Journal Of Pharmaceutical Research
Synthesis and identification of novel 2-thioxoimidazolidin- 4-one derivatives containing azo and ester groups
...Show More Authors

The compounds 3-[4̄-(4˭-methoxybenzoyloxy) benzylideneamino]-2-thioxo-imidazolidine-4-one(3)aand 4-(1-(5-oxo- 2-thioxoimidazolidin-1-ylimino)ethyl)phenyl acetate(3)b were prepared from the reaction of aromatic aldehyde or ketone(1)a,bwith thiosemicarbazide to give aryl thiosemicarbazones(2)a,b ,followed by cyclization with ethylchloroacetate in the presence of fused sodium acetate. Treatment the compounds(3)a,bwith 4- hydroxybenzenediazoniumchloride yielded the correspondings4-((4-((4-hydroxyphenyl)diazenyl)-5-oxo-2- thioxoimidazolidin-1-ylimino)methyl)phenyl 4-methoxybenzoate(4)aand4-(1-(4-((4-hydroxyphenyl)diazenyl)-5-oxo-2- thioxoimidazolidin-1-ylimino)ethyl)phenyl acetate(4)b.The new 2-thioxo-imidazolidin-4-one with esters (5-7)a,b sy

... Show More
Publication Date
Mon Feb 01 2016
Journal Name
International Journal Of Transportation Engineering And Traffic System, Ijtets
Comparative Modeling of Pavement Surface Texture Variables Using ANN and SPSS Software
...Show More Authors

The health of Roadway pavement surface is considered as one of the major issues for safe driving. Pavement surface condition is usually referred to micro and macro textures which enhances the friction between the pavement surface and vehicular tires, while it provides a proper drainage for heavy rainfall water. Measurement of the surface texture is not yet standardized, and many different techniques are implemented by various road agencies around the world based on the availability of equipment’s, skilled technicians’ and funds. An attempt has been made in this investigation to model the surface macro texture measured from sand patch method (SPM), and the surface micro texture measured from out flow time (OFT) and British pendul

... Show More
Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Response Surface Methodology for Development and Optimization of Theophylline Pulmonary Delivery System
...Show More Authors

The aim of the present study was to develop theophylline (TP) inhalable sustained delivery system by preparing solid lipid microparticles using glyceryl behenate (GB) and poloxamer 188 (PX) as a lipid carrier and a surfactant respectively. The method involves loading TP nanoparticles into the lipid using high shear homogenization – ultrasonication technique followed by lyophilization. The compositional variations and interactions were evaluated using response surface methodology, a Box – Behnken design of experiment (DOE). The DOE constructed using TP (X1), GB (X2) and PX (X3) levels as independent factors. Responses measured were the entrapment efficiency (% EE) (Y1), mass median

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Thu Sep 13 2018
Journal Name
Baghdad Science Journal
Surface Photometry of Spiral Galaxy NGC 5005 and Elliptical Galaxy NGC 4278
...Show More Authors

Two galaxies have been chosen, spiral galaxy NGC 5005 and elliptical galaxy NGC 4278 to study their photometric properties by using surface photometric techniques with griz-Filters. Observations are obtained from the Sloan Digital Sky Survey (SDSS). The data reduction of all images have done, like bias and flat field, by SDSS pipeline. The overall structure of the two galaxies (a bulge, a disk), together with isophotal contour maps, surface brightness profiles and a bulge/disk decomposition of the galaxy images were performed, although the disk position angle, ellipticity and inclination of the galaxies have been estimated.

View Publication Preview PDF
Scopus (6)
Scopus Clarivate Crossref
Publication Date
Sun Mar 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Experimental and Numerical Analysis of Laser Surface Melting by Using Enthalpy Method
...Show More Authors
Abstract<p>In this study, experimental and numerical applied of heat distribution due to pulsed Nd: YAG laser surface melting. Experimental side was consists of laser parameters are, pulse duration1.3<italic>ms</italic>, wavelength 1064nm, laser energies 1.5, 2. 6 and 4.3 J, laser beam diameter is 0.6 mm and spot diameter 0.78 mm was applied a low carbon steel type St37 with a dimension 10, 10, 3 mm, length, width and thickness respectively. Numerical analysis side consist of a mathematical model and calculating a thermal cycle by using equation in the enthalpy method applied to determine the cooling rate in fusion zone. The simulation by using the enthalpy method, applied on conduction heat transfer </p> ... Show More
View Publication Preview PDF
Scopus (7)
Crossref (4)
Scopus Crossref
Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Engineering
Numerical analysis of a concrete foundation under a combination of a dynamic and a seismic load
...Show More Authors

Improving in assembling technology has provided machines of higher evaluation with better resistances and managed behavior. This machinery led to remarkably higher dynamic forces and therefore higher stresses. In this paper, a dynamic investigation of rectangular machine diesel and gas engines foundation at the top surface of one-layer dry sand with various states (i.e., loose, medium and dense) was carried out. The dynamic investigation is performed numerically by utilizing limited component programming, PLAXIS 3D. The soil is accepted as flexible totally plastic material submits to Mohr-Coulomb yield basis. A harmonic load is applied at the foundation with amplitude of 10 kPa at a frequency of (10, 15 and 20) HZ and se

... Show More
View Publication Preview PDF
Scopus (3)
Crossref (1)
Scopus Crossref