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 Feb 28 2019
Journal Name
Journal Of Engineering
Numerical Simulation of Unsaturated Soil Water from a Trickle Irrigation System for Sandy Loam Soils
...Show More Authors

Trickle irrigation is a system for supplying filtered water and fertilizer directly into the soil and water and it is allowed to dissipate under low pressure in an exact predetermined pattern. An equation to estimate the wetted area of unsaturated soil with water uptake by roots is simulated numerically using the HYDRUS-2D/3D software. In this paper, two soil types, which were different in saturated hydraulic conductivity were used with two types of crops tomato and corn, different values of emitter discharge and initial volumetric soil moisture content were assumed. It was assumed that the water uptake by roots was presented as a continuous sink function and it was introduced into Richard's equation in the unsaturated z

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
A Solution of Second Kind Volterra Integral Equations Using Third Order Non-Polynomial Spline Function
...Show More Authors

In this paper, third order non-polynomial spline function is used to solve 2nd kind Volterra integral equations. Numerical examples are presented to illustrate the applications of this method, and to compare the computed results with other known methods.

View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Sat Aug 24 2024
Journal Name
Mathematics
Identification of Time-Wise Thermal Diffusivity, Advection Velocity on the Free-Boundary Inverse Coefficient Problem
...Show More Authors

This paper is concerned with finding solutions to free-boundary inverse coefficient problems. Mathematically, we handle a one-dimensional non-homogeneous heat equation subject to initial and boundary conditions as well as non-localized integral observations of zeroth and first-order heat momentum. The direct problem is solved for the temperature distribution and the non-localized integral measurements using the Crank–Nicolson finite difference method. The inverse problem is solved by simultaneously finding the temperature distribution, the time-dependent free-boundary function indicating the location of the moving interface, and the time-wise thermal diffusivity or advection velocities. We reformulate the inverse problem as a non-

... Show More
View Publication Preview PDF
Scopus (1)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Thu Nov 07 2024
Journal Name
Journal Of Ecological Engineering
Microwave assisted production of biodiesel using CaO nano-catalyst produced from mango fallen leaves extract
...Show More Authors

View Publication
Scopus (5)
Crossref (3)
Scopus Crossref
Publication Date
Mon May 01 2023
Journal Name
Ain Shams Engineering Journal
Neural network modeling of rutting performance for sustainable asphalt mixtures modified by industrial waste alumina
...Show More Authors

Scopus (21)
Crossref (12)
Scopus Clarivate Crossref
Publication Date
Mon Aug 14 2023
Journal Name
Mammalia
First record of the Small Indian Mongoose <i>Urva auropunctatus</i> (Hodgson 1836) from Syria
...Show More Authors
Abstract<p>The Small Indian Mongoose <italic>Urva auropunctata</italic> (Hodgson 1836) is a small carnivore native to Iraq and South Asia; however, it has been widely introduced worldwide. The species has never been reported in Syria; however, it was suspected to occur in the extreme eastern parts of the country, but no confirmed records were made. In 2021–2022, several sightings were notified during <italic>in situ</italic> surveys in Deir ez-Zor Province in eastern Syria which confirm the first occurrence of the Small Indian Mongoose in the country.</p>
View Publication
Scopus (2)
Crossref (2)
Scopus Clarivate Crossref
Publication Date
Wed Apr 01 2020
Journal Name
Saudi Pharmaceutical Journal
Pharmacist role to enhance the prescribing of hospital discharge medications for patients after heart attack
...Show More Authors

View Publication
Scopus (16)
Crossref (11)
Scopus Clarivate Crossref
Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Annealing Effect on Some Optical Properties of Cr2O3 Thin Films Prepared by Spray Pyrolysis Technique
...Show More Authors

Cr2O3 thin films have been prepared by spray pyrolysis on a glass substrate. Absorbance and transmittance spectra were recorded in the wavelength range (300-900) nm before and after annealing. The effects of annealing temperature on absorption coefficient, refractive index, extinction coefficient, real and imaginary parts of dielectric constant and optical conductivity were expected. It was found that all these parameters increase as the annealing temperature increased to 550°C.

View Publication Preview PDF
Crossref (2)
Crossref
Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Calculation of Lambda Doubling for 7LiH1 molecule Using the System band emission for electronic transmissions
...Show More Authors

The A2?u-X1?g+ emission band system of 7LiH1 molecule has been calculated for Lambda doubling. The relation between wave number ?p , ?Q , ?R conducted the energies of the state of rotation F (J), and (J + 1) with rotational quantum number J, respectively, of 7LiH1 molecule for statehood A2?u using the rotation, fixed vibrational states of both the ground and raised crossovers vibrational against ???= 0 to V ' = 0-4using rotational levels J = 0 to J = 20 have found.

View Publication Preview PDF
Scopus Crossref
Publication Date
Wed Jan 01 2014
Journal Name
Babylon University Journal\applied Pure Sciences
Detection of the perfect condition to produce the tannase from Aspergillus niger at different medium
...Show More Authors