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
Thu Jul 01 2021
Journal Name
Eurasian Chemical Communications
Synthesis of new heterocyclic derivatives from 2-furyl methanethiol and study their applications
...Show More Authors

In this research, cyclic compounds derived from 2- furfural mercaptan (oxazole, triazoles) were synthesized, and their biological efficacy was measured and compared with standard drugs. Also, their effectiveness as anti-oxidant was measured and compared with ascorbic acid as a standard substance. Some of the synthesized compounds were deduced with good efficacy. © 2021 Sami Publishing Company. All rights reserved

Scopus (11)
Scopus
Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Pharmaceutical Negative Results
Synthesis, Characterization and Study Electrical Conductivity of New Poly Thiadizole Derivatives, Silica Nanocomposites
...Show More Authors

Heterocyclic polymers / silica nanocomposite one of important materials because of excellent properties such as thermal , electrical , and mechanical properties , so that hybrid nanomaterial are widely used in many fields, in this paper nanocomposite had prepared by modification of silica nanoparticals by using acrylic acid and functionalized the surface of nanoparticles, and using free Radical polymerization by AIBN as initiators and anhydrous toluene as solvent to polymerize functionalize silica nanoparticles with heterocyclic monomers to prepare heterocylic polymers / silica nanocomposite and study electrical conductivity , The nanocomposite which had prepared characterized by many analysis technique to study thermal properties such

... Show More
Scopus
Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Comparison of Conventional and Aerobic Iandfill Simulator Reactors (case study; Kirkuk city, Iraq)
...Show More Authors

Under aerobic and anaerobic conditions, two laboratory-scale reactors were operated. Each reactor
was packed with 8.5 kg of shredded synthetic solid waste (less than 5 cm) that was prepared according to an
average composition of domestic solid waste in the city of Kirkuk. Using an air compressor, aerobic
conditions were created in the aerobic reactor. This study shows that the aerobic reactor was more efficient in
COD and BOD5 removal which were 97.88% and 91.25% while in case of anaerobic reactor, they were
66.53%and 19.11%, respectively.

View Publication Preview PDF
Scopus (1)
Scopus Clarivate Crossref
Publication Date
Fri Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
COMPARATIVE STUDY FOR EDGE DETECTION OF NOISY IMAGE USING SOBEL AND LAPLACE OPERATORS
...Show More Authors

Many approaches of different complexity already exist to edge detection in
color images. Nevertheless, the question remains of how different are the results
when employing computational costly techniques instead of simple ones. This
paper presents a comparative study on two approaches to color edge detection to
reduce noise in image. The approaches are based on the Sobel operator and the
Laplace operator. Furthermore, an efficient algorithm for implementing the two
operators is presented. The operators have been applied to real images. The results
are presented in this paper. It is shown that the quality of the results increases by
using second derivative operator (Laplace operator). And noise reduced in a good

... Show More
View Publication Preview PDF
Publication Date
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study and Simulation of Oleic Acid Esterification over Prepared NaY Zeolite Catalyst
...Show More Authors

Esterification considers the most important reaction in biodiesel production. In this study, oleic acid was used as a suggested feedstock in order to study and simulate production of biodiesel. The batch esterification reaction of oleic acid was carried out at various operating conditions; temperature from 40 to 70 °C, ethanol to oleic acid molar ratio from 3/1 and 6/1 and a reaction time up to 180 min.
The catalyst used was prepared NaY zeolite, which is added to the reaction mixture as 2, 5 and 10 wt.% of oleic acid.
The results show that the optimum conditions, gives 0.81 conversion of oleic acid, were 6/1 molar ratio of ethanol/oleic acid, 5 wt.% NaY relative to initial oleic acid, 70°C and 60 minutes. The activation energy o

... Show More
View Publication Preview PDF
Publication Date
Thu Jun 20 2019
Journal Name
Baghdad Science Journal
The Impact of Agile Methodologies and Cost Management Success Factors: An Empirical Study
...Show More Authors

Software cost management is a significant feature of project management. As such, it needs to be employed in a project or line of work. Software cost management is integral to software development failures, which, in turn, cause software failure. Thus, it is imperative that software development professionals develop their cost management skills to deliver successful software projects. The aim of this study is to examine the impact of cost management success factors with project management factors and three agile methodologies – Extreme Programming (XP), Scrum and Kanban methodologies which are used in the Pakistani software industry. To determine the results, the researchers applied quantitative approach through an extensive survey on

... Show More
View Publication Preview PDF
Crossref (5)
Clarivate Crossref
Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Performance Study of AODV, GRP and OSPFv3 MANET Routing Protocols Using OPNET Modeler
...Show More Authors

A Mobile Ad hoc Network (MANET) is a collection of mobile nodes, that forms on the fly a temporary wireless multi-hop network in a self-organizing way, without relying on any established infrastructure. In MANET, a pair of nodes exchange messages either over a direct wireless link, or over a sequence of wireless links including one or more intermediate nodes. For this purpose, an efficient routing protocol is required. This paper introduced performance study of three of MANET protocols (AODV, GRP and OSPFv3). This study was one of the newer studies because wireless communication played an important role in today’s application and the field of mobile ad hoc network becomes very popular for the researchers in the last years. This study w

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sun Jun 21 2020
Journal Name
Baghdad Science Journal
Synthesis of Gold Nanoparticles by using Batch Method and Study its Antibacterial Activity
...Show More Authors

The research involves preparing gold nanoparticles (AuNPs) and studying the factors that influence the shape, sizes and distribution ratio of the prepared particles according to Turkevich method. These factors include (reaction temperature, initial heating, concentration of gold ions, concentration and quantity of added citrate, reaction time and order of reactant addition). Gold nanoparticles prepared were characterized by the following measurements: UV-Visible spectroscopy, X-ray diffraction and scanning electron microscopy. The average size of gold nanoparticles was formed in the range (20 -35) nm. The amount of added citrate was changed and studied. In addition, the concentration of added gold ions was changed and the calibration cur

... Show More
View Publication Preview PDF
Scopus Clarivate Crossref
Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Fabricating and study effect of the concentrations electrolyte for an alkaline electrolysis cell
...Show More Authors

View Publication Preview PDF
Scopus (5)
Crossref (3)
Scopus Crossref
Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study and Numerical Simulation of Sheet Hydroforming Process for Aluminum Alloy AA5652
...Show More Authors

 Abstract   

Lightweight materials is used in the sheet metal hydroforming process,  because it can be adapted to the manufacturing of complex structural components into a single body with high structural stiffness. Sheet hydroforming has been successfully developed in industry such as in the manufacturing of the components of automotive.The aim of this study is to simulate the experimental results ( such as the amount of pressure required to hydroforming process, stresses, and strains distribution)  with results  of finite element analyses (FEA)  (ANSYS 11)  for aluminum alloy (AA5652) sheets with  thickness (1.2mm) before heat treatm

... Show More
View Publication Preview PDF