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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
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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.

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Publication Date
Wed Mar 01 2023
Journal Name
International Journal Of Research In Social Sciences And Humanities
The Role of Value Chain Analysis as well as Programs and Performance Budget in Reducing Waste of Public Money(Applied Study)
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Programs and performance budget represents a sophisticated method of public budget numbers, which includes all allocations to be determined for each job or activity within a government entity, which is analyzed according to their needs and costs, and this method can be applied using one of the cost accounting techniques, which is the technique of analyzing the value chain that reduces costs by avoiding activities that do not add value and enhance activities that add value to the economic entity, the current research aims to develop the budget system in government entity by using the budget of programs and performance as a tool for planning and monitoring events and activities, thereby reducing the waste of public money by reducing unnecessa

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Publication Date
Sat Aug 27 2022
Journal Name
International Journal Of Health Sciences
Heterocyclic compounds-based liquid crystals: Synthesis and mesomorphic properties
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A series of liquid crystals comprising a heterocyclics dihydro pyrrole and 1,2,3-triazole rings [VII]-[X] were synthesized by many steps starting from a reaction of 3,3'-dimethyl-[1,1'-biphenyl]- 4,4'-diamine with chloroacetyl chloride in a mixture of solutions DMF and TEA to synthesise the compounds [I], then the compounds [I] reacted with malononitrile in 1,4-dioxane and TEA solutions to produce compounds [II], then the first step is repeated with compound [II] where it reacted with chloroacetyl chloride in mixture of DMF and TEA to give compound [III], this compound reacted with sodium azide in the presence of sodium chloride and DMF as solvent to produce the compound [IV], which reacted with acrylic acid by a 1.3 dipolar reaction in sol

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Publication Date
Fri Oct 16 2020
Journal Name
Int J Energy Res
Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds
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Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption

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Publication Date
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Black Carbon and Alumina Nanofluid on Thermal and Dynamic Efficiency in Upward Spraying Cooling Tower
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In cooling water systems, cooling towers play a critical role in removing heat from the water. Cooling water systems are commonly used in industry to dispose the waste heat. An upward spray cooling water systems was especially designed and investigated in this work. The effect of two nanofluids (Al2O3/ water, black carbon /water) on velocity and temperature distributions along reverse spray cooling tower at various concentrations (0.02, 0.08, 0.1, 0.15, and 0.2 wt.%) were investigated, beside the effect of the inlet water temperature (35 ,40, and 45 ͦ C) and water to air flow ratio (L/G) of 0.5, 0.75, and 1.  The best thermal performance was found when the working solution contained 0.1 wt.% for each of Al2

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Descriptive, Prospective Observational Study- Studying Possible Prediction Factors for Disease Severity and Progression among a Sample of COVD 19 Patients in Iraq
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Abstract

Coronavirus has affected many people around the world and caused an increase in the number of hospitalized patients and deaths. The prediction factor may help the physician to classify whether the patient needs more medical attention to decrease mortality and worsening of symptoms. We aimed to study the possible relationship between C reactive protein level and the severity of symptoms and its effect on the prognosis of the disease. And determine patients who require closer respiratory monitoring and more aggressive supportive therapies to avoid poor prognosis. The data was gathered using medical record data, the patient's medical history, and the onset of symptoms, as well as a blood sample to test the

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Publication Date
Sat Jan 01 2022
Journal Name
Intelligent Automation & Soft Computing
A Novel Classification Method with Cubic Spline Interpolation
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Publication Date
Sat Jan 01 2022
Journal Name
Revista Electronica De Veterinaria
Antibacterial and Anti Biofilm activity of Eucalyptus Plant Extract Spp
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Publication Date
Mon Jun 03 2019
Journal Name
Journal Of Global Pharma Technology
New Diquinazoline Derivatives: Synthesis and Evaluation of AntiBacterial Activi
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Oxazine and quinazoline has a very important in organic chemistry especially in hetero cyclic fields. this research consist the preparation of 4H,4'H-2,2'-bibenzo[d][1,3]oxazine-4,4'-dione compound (1) from di acid chloride with 2-aminobenzoic acid in pyridine as solvent to give compound (2) 3,3'-diamino-2,2'- biquinazoline-4,4'(3H,3'H)-dione .compound 2 include free amino group .this compound was reacted with maleic and phthalic anhydride for synthesized of cyclic imide compounds (3,4).another reaction for compound 2 with some substituted aromatic aldehyde for prepared of some novel Schiff bases (5-9) contains quinazoline ring. compound 1 was treated with sulfathiazole and sulfadiazine for synthesized of sulfa compounds contains sulf

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Publication Date
Fri Jan 02 2009
Journal Name
Journal Of Baghdad College Of Dentistry
Distribution and localization of ground substance of carbohydrate group in an inflammatory and phenytion induced gingival enlargement using histochemical method
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Publication Date
Sat Aug 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, multidimensional characterization, biological evaluation, and computational insights into novel N2O2-tetradentate Schiff base metal complexes as potent antimicrobial agents
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