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 Jun 15 2025
Journal Name
Iraqi Journal Of Laser
Performance Enhancement of Metasurface Grating Polarizer Using Deep Learning for Quantum Key Distribution Systems
...Show More Authors

Metasurface polarizers are essential optical components in modern integrated optics and play a vital role in many optical applications including Quantum Key Distribution systems in quantum cryptography. However, inverse design of metasurface polarizers with high efficiency depends on the proper prediction of structural dimensions based on required optical response. Deep learning neural networks can efficiently help in the inverse design process, minimizing both time and simulation resources requirements, while better results can be achieved compared to traditional optimization methods. Hereby, utilizing the COMSOL Multiphysics Surrogate model and deep neural networks to design a metasurface grating structure with high extinction rat

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Apr 01 2017
Journal Name
International Journal Of Science And Research
Evaluating the Behavior of Ring Footing on Two-Layered Soil Subjected to Inclined Load
...Show More Authors

Evaluating the behavior of a ring foundation resting on multi-layered soil is one of the important issues facing civil engineers. Many researchers have studied the behavior of ring foundation rests on multi-layered soil with vertical loads acting on the foundation. In real life ring foundation can be subjected to both vertical and horizontal loads at the same time due to wind or the presence of soil. In this research, the behavior of ring footing subjected to inclined load has been studied using PLAXIS software. Furthermore, the effect of multi-layered soil has been simulated in the model. The results showed that both vertical and horizontal stresses are mainly affected when the inclination angle of the load exceeded 45 degrees with a reduc

... Show More
Publication Date
Wed Apr 01 2015
Journal Name
Mathematical Methods In The Applied Sciences
An inverse problem of finding the time-dependent diffusion coefficient from an integral condition
...Show More Authors

View Publication
Scopus (32)
Crossref (22)
Scopus Clarivate Crossref
Publication Date
Mon Apr 10 2023
Journal Name
The European Physical Journal Plus
Improved performance of D149 dye-sensitized ZnO-based solar cell under solvents activation effect
...Show More Authors

View Publication
Crossref (4)
Crossref
Publication Date
Sat Mar 01 2025
Journal Name
Journal Of Ecological Engineering
Synthesis of sulfated zirconia-HY zeolite catalysts doped by platinum metal for hydroisomerization reaction
...Show More Authors

View Publication
Scopus (1)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Effective Solution of University Course Timetabling using Particle Swarm Optimizer based Hyper Heuristic approach
...Show More Authors

The university course timetable problem (UCTP) is typically a combinatorial optimization problem. Manually achieving a useful timetable requires many days of effort, and the results are still unsatisfactory. unsatisfactory. Various states of art methods (heuristic, meta-heuristic) are used to satisfactorily solve UCTP. However, these approaches typically represent the instance-specific solutions. The hyper-heuristic framework adequately addresses this complex problem. This research proposed Particle Swarm Optimizer-based Hyper Heuristic (HH PSO) to solve UCTP efficiently. PSO is used as a higher-level method that selects low-level heuristics (LLH) sequence which further generates an optimal solution. The proposed a

... Show More
View Publication Preview PDF
Scopus (14)
Crossref (4)
Scopus Clarivate Crossref
Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Applied Spectroscopy
Evaluation of Stability Constant for Vitamin B1 Depending on Stoichiometric Curves by Visible Spectroscopy
...Show More Authors

The measurement of vitamin B1 in pure and pharmaceutical formulations was proposed by using a straightforward and sensitive spectrophotometric approach. Sulfacetamide (SFA) is diazotized, then coupled with vitamin B1 in alkaline media to produce a colored azo dye complex with a stability constant of 5.597 × 105 L/mol. The product is stable, with a maximum absorption wavelength of 489.5 nm, molar absorptivity of 10108 L/mol∙cm, Sandell's sensitivity of 0.0334 μg/cm2, detection limit of 0.0135 μg/mL, and Beer's law being observed over the concentration range of 0.2–20.0 μg/mL. The stability constant and stoichiometry of the produced azo dye were calculated using the continuous variation (Job's) and mole ratio methods. The suggested ap

... Show More
View Publication
Scopus Clarivate Crossref
Publication Date
Wed Aug 07 2019
Journal Name
Iraqi National Journal Of Nursing Specialties
Determination of the Cardiac Patients Knowledge toward Using Anticoagulant Medications at Missan Governorate Hospitals
...Show More Authors

Objective- the study aim to determine the cardiac patient knowledge about anticoagulant medications using and its relationship with demographic data(age. gender. level of education. occupational). Methodology- A descriptive study(quasi-experimental)design was carried out to determine cardiac patient knowledge consider to using anticoagulant medications . Starting from(1th Jun 2017 to5th October 2018).To achieve the objectives of the study, a non-probability sample (a purposive sample) consisted of random sample comprised of (30) patients were taken anticoagulant medications ..The measurement of patient knowledge were collected through the use of questionnaire which is related to patient knowledge toward using the anticoagulant medication

... Show More
View Publication Preview PDF
Publication Date
Sun Jun 20 2021
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
FIRST RECORD OF OPILIO KAKUNINI SNEGOVAYA, COKENDOLPHER & MOZAFFARIAN, 2018 (ARACHNIDA, OPILIONES, PHALANGIIDAE) FROM IRAQ
...Show More Authors

The species of Opilio kakunini Snegovaya, Cokendolpher & Mozaffarian, 2018 was recorded for the first time in Iraq; as well as to four species belonging to this order which were recorded previously. In this paper, we added a new species to the checklist of Iraqi opilionid fauna with a description of the most important characteristics, along with genitalia, for both males and females are presented with digital photographs. Specimens of males and females were collected from Al- Rifai district northern of Dhi-Qar Province, southern of Iraq.
 

View Publication Preview PDF
Scopus (1)
Scopus Crossref
Publication Date
Thu May 05 2022
Journal Name
Journal Of Taibah University For Science
Innovative economic anthocyanin dye source for enhancing the performance of dye-sensitized solar cell
...Show More Authors

View Publication
Scopus (11)
Crossref (12)
Scopus Clarivate Crossref