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
Sun Sep 01 2019
Journal Name
Journal Of Physics: Conference Series
Recovery of temporal coefficient for heat equation from non-local overdetermination conditions
...Show More Authors
Abstract<p>Recovery of time-dependent thermal conductivity has been numerically investigated. The problem of identification in one-dimensional heat equation from Cauchy boundary data and mass/energy specification has been considered. The inverse problem recasted as a nonlinear optimization problem. The regularized least-squares functional is minimised through lsqnonlin routine from MATLAB to retrieve the unknown coefficient. We investigate the stability and accuracy for numerical solution for two examples with various noise level and regularization parameter.</p>
View Publication
Scopus (1)
Scopus Crossref
Publication Date
Wed Jan 01 2025
Journal Name
American Journal Of Biodiversity
Importance of Conventional Pap Smear Application for Iraqi women health: scientific review
...Show More Authors

A Pap test can identify the pre-cancerous and cancerous problem in the vagina and uterine cervix. Cervical tumour is the easiest gynecologic disease to be diagnosed, treated and prevented using regular screening tests and follow-up. This review aimed to explore the opinion of specialists about cytological changes and the precancerous lesions with Pap smear test and visual inspection of the cervices, also to determine the relationship of this malignancy with demographic characteristics of patients. Results showed that few cervical cancer and pre-cancer were with women in postmenopausal period, but more were with women in the premenopausal period. Visual inspection of the cervix can show erosion lesions by gross inspection. Upon cytology exam

... Show More
View Publication
Publication Date
Wed Dec 25 2019
Journal Name
Journal Of Engineering
Biodegradation of Total Petroleum Hydrocarbon from Al-Daura Refinery Wastewater by Rhizobacteria
...Show More Authors

Due to the deliberate disposal of industrial waste, a great amount of petroleum hydrocarbons pollute the soil and aquatic environments. Bioremediation that depends on the microorganisms in the removal of pollutants is more efficient and cost-effective technology. In this study, five rhizobacteria were isolated from Phragmites australis roots and exposed to real wastewater from Al-Daura refinery with 70 mg/L total petroleum hydrocarbons (TPH) concentration. The five selected rhizobacteria were examined in a biodegradation test for seven days to remove TPH. The results showed that 80% TPH degradation as the maximum value by Sphingomonas Paucimobilis as identified with Vitek® 2 Compact (France).

View Publication Preview PDF
Crossref (6)
Crossref
Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Producing High Purity of Metal Oxide Nano Structural Using Simple Chemical Method
...Show More Authors

View Publication
Scopus (12)
Crossref (10)
Scopus Clarivate Crossref
Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
An Adaptive Harmony Search Part-of-Speech tagger for Square Hmong Corpus
...Show More Authors

Data-driven models perform poorly on part-of-speech tagging problems with the square Hmong language, a low-resource corpus. This paper designs a weight evaluation function to reduce the influence of unknown words. It proposes an improved harmony search algorithm utilizing the roulette and local evaluation strategies for handling the square Hmong part-of-speech tagging problem. The experiment shows that the average accuracy of the proposed model is 6%, 8% more than HMM and BiLSTM-CRF models, respectively. Meanwhile, the average F1 of the proposed model is also 6%, 3% more than HMM and BiLSTM-CRF models, respectively.

View Publication Preview PDF
Scopus (4)
Crossref (2)
Scopus Crossref
Publication Date
Fri Jul 05 2024
Journal Name
Journal Of Applied Spectroscopy
Spectrophotometric Method Using the Derivative for the Determination of the Drug Losartan
...Show More Authors

View Publication
Scopus Clarivate Crossref
Publication Date
Tue Jun 12 2007
Journal Name
Iraqi Journal Of Laser
Nonlinear Optical Properties of CdS Thin Film Nanoparticles Using z-Scan Technique
...Show More Authors

In the present work, a z-scan technique was used to study the nonlinear optical properties, represented by the nonlinear refractive index and nonlinear absorption coefficients of nanoparticles cadmium sulfide thin film. The sample was prepared by the chemical bath deposition method. Several testing were done including, x-ray, transmission and thickness of thin film. z-Scan experiment was performed at two wavelengths (1064 nm and 532 nm) and different energies. The results showed the effect of self-focusing in the material at higher intensities, which evaluated n2 to be (0.11-0.16) cm2/GW. The effect of two-photon absorption was studied, which evaluated β to be (24-106) cm/GW. In addition, the optical limiting behavior has been studied.

... Show More
View Publication Preview PDF
Publication Date
Sun Mar 15 2020
Journal Name
Iraqi Journal Of Science
Specifying Quality of a Tight Oil Reservoir through 3-D Reservoir Modeling
...Show More Authors

Increasing hydrocarbon recovery from tight reservoirs is an essential goal of oil industry in the recent years. Building real dynamic simulation models and selecting and designing suitable development strategies for such reservoirs need basically to construct accurate structural static model construction. The uncertainties in building 3-D reservoir models are a real challenge for such micro to nano pore scale structure. Based on data from 24 wells distributed throughout the Sadi tight formation. An application of building a 3-D static model for a tight limestone oil reservoir in Iraq is presented in this study. The most common uncertainties confronted while building the model were illustrated. Such as accurate estimations of cut-off permeab

... Show More
Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Upper Removable Orthodontic Appliances on Oral Candidal Mucosal Carriage
...Show More Authors

Background: Treatment of malocclusions using removable orthodontic appliances may prepare new stagnant areas susceptible for colonization and retention of Candida species, therefore; the aim of this study was to investigate the effect of upper removable orthodontic appliances on the mucosal Candidal count in group of apparently healthy orthodontic patients. Materials and Methods: Patients enrolled in this study were children aged 8-12 years having upper removable orthodontic appliances. Candidal counts at six mucosal sites were estimated using Imprint Culture method before, 14 and 28 days during orthodontic therapy. Results: Whole mouth and individual mucosal sites for Candidal counts increase significantly during treatment with upper remov

... Show More
View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Tue Mar 15 2016
Journal Name
Applied Research Journal
ESTIMATE THE RATIO OF TOTAL DISSOLVED SALTS FROM THE HYDROMETER TEST RESULTS
...Show More Authors