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
Mon Jan 01 2018
Journal Name
Indian Journal Of Public Health Research & Development
Effect of salpingectomy on anti müllerian hormone, follicle-stimulating hormone and inhibin b hormone
...Show More Authors

View Publication
Scopus (3)
Crossref (2)
Scopus Crossref
Publication Date
Wed Mar 24 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Evaluating the anti- Pseudomonas Aeroginosa Efficacy and Potential Cytotoxicity of Nerium Oleander Alcoholic Extract
...Show More Authors

Nerium oleander known as oleander has belonged to the poisonous plants its habitat in a tropical andsubtropical region. The chemical analysis with GC-Mass of the alcoholic extract of oleander leaves revealedthat this plant has many chemical compounds more than 80 compounds and high-peaks about 29 compoundswhich are represented by alkaloids, phenol, terpenes, and fatty acid. HPLC analysis showed many essentialoils that have many biological effects.To evaluate the antibacterial activity of the alcoholic extract of N. oleander against locally isolatedPseudomonas aeroginosa the broth micro-dilution method was adapted to different concentrations werestarted from 3.9 to1000 mg/ml. The results revealed that the alcoholic extract has antiba

... Show More
View Publication
Crossref
Publication Date
Tue Mar 29 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Prediction of bearing capacity of driven piles for Basrah governatore using SPT and MATLAB
...Show More Authors

Based on the results of standard penetration tests (SPTs) conducted in Al-Basrah governorate, this research aims to present thematic maps and equations for estimating the bearing capacity of driven piles having several lengths. The work includes drilling 135 boreholes to a depth of 10 m below the existing ground level and three standard penetration tests (SPT) at depths of 1.5, 6, and 9.5 m were conducted in each borehole. MATLAB software and corrected SPT values were used to determine the bearing capacity of driven piles in Al-Basrah. Several-order interpolation polynomials are suggested to estimate the bearing capacity of driven piles, but the first-order polynomial is considered the most straightforward. Furthermore, the root means squar

... Show More
Scopus (25)
Crossref (27)
Scopus Clarivate Crossref
Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
...Show More Authors

This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

View Publication
Scopus (2)
Crossref (2)
Scopus Crossref
Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Determination of Testosterone level as predictor for insulin resistance in young men with family history of type2 diabetes and hypertension.
...Show More Authors

Background: Insulin resistance is associated with metabolic syndrome , type 2 diabetes and representing a risk factor for cardiovascular disease . This relationship may be modulated to some extent by age related changes in sex hormone status.. In particular, reduced total testosterone (TT) levels have been associated with insulin resistance and subsequent risk for developing type 2 diabetes. Aim of study: we examined whether low total testosterone level were associated with insulin resistance in young adult men. Methods: a total of 83 men (young adult men) divided into 2 group : (group1 ) 49 men with a risk factor for insu

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Dec 01 2018
Journal Name
Swarm And Evolutionary Computation
Algorithmic design issues in adaptive differential evolution schemes: Review and taxonomy
...Show More Authors

View Publication
Scopus (195)
Crossref (179)
Scopus Clarivate Crossref
Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Permeability Prediction in Carbonate Reservoir Rock Using FZI
...Show More Authors

Knowledge of permeability, which is the ability of rocks to transmit the fluid, is important for understanding the flow mechanisms in oil and gas reservoirs.
Permeability is best measured in the laboratory on cored rock taken from the reservoir. Coring is expensive and time-consuming in comparison to the electronic survey techniques most commonly used to gain information about permeability.
Yamama formation was chosen, to predict the permeability by using FZI method. Yamama Formation is the main lower cretaceous carbonate reservoir in southern of Iraq. This formation is made up mainly of limestone. Yamama formation was deposited on a gradually rising basin floor. The digenesis of Yamama sediments is very important due to its direct

... Show More
View Publication Preview PDF
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
Wed May 02 2012
Journal Name
Journal Of Planner And Development
the planning and design characteristics of Iraqs mud building and settlement
...Show More Authors

The Mesopotamian soil is muddy and fertile, and so from ancient eras Iraqis used mud in their building, settlements and architecture in different methodologies according to the nature and the function of the building that was either in its pure form or by mixing it with other materials such as straw . also as raw bricks in different ways either for the whale building or parts of it, or for the finishing parts such as roofing for instance. In this research these different forms and methodologies will permeate through out a chosen examples of historical building, rural buildings and settlements and ancient buildings as well as some current uses of mud in the structures and building in standing cities, this in order to conclude some

... Show More
View Publication
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
Crossref (1)
Crossref