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.
This study aims to investigate the behavior and strength of self-compacted ferrocement slabs under punching shear load. Experimental results of thirteen square ferrocement slabs of 500×500 mm simply supported on all edges are presented. The main parameters investigated include the volume fraction of reinforcement, slab thickness and size of load-bearing plate. The load deflection and cracking characteristics of the tested slabs are studied and compared. The test results showed that the volume fraction of wire mesh has significant effect on both ultimate load and displacement. The increase of slab thickness leads to decrease in deflection values and increase in stiffness of slabs. Both ductility and stiffness increase as the
... Show MoreAbstract: To study the effect of nickel chloride on bone composition of mice, a number of biophysical and biochemical parameters have been made use. The animals were divided into control and experimental and further subdivided into three groups I, II and III according to the dose of nickel chloride (NiCl2) administered to them i.e. 5.8, 12.8 and 28.2 mg/kg body weight, respectively. Femur bones were obtained by sacrificing the animals three weeks after weaning them once a week. The percentage loss between the wet weight and dry weight of femur in control animals was found to be 32.5+1.5 .In the three experimental groups I,II and III, the percentage loss was 30.4+1.4, 35.3+2.3 and 38.9+2.2 respectively. The percentage loss between the wet we
... Show MoreA range of batch experiments were carried out for the estimation of the key process parameters in adsorption of Furfural from aqueous solution onto activated carbon in fixed-bed adsorber. A batch absorber model has been used to determine the external mass transfer coefficient (kf) which equal to 6.24*10-5 m/s and diffusion coefficient (Dp) which equal to 9.875*10-10 m2/s for the Furfural system. The Langmuir model gave the best fit for the data at constant temperature (30oC). The pore diffusion mathematical model using nonlinear isotherm provides a good description of the adsorption of Furfural onto activated carbon.
In the present study, new five polymers of acryloyl chloride have been synthesized by reaction 4-aminoantipyrine with many substituted acid chloride (A-E). Then condensation of polyacryloyl chloride with the product in one step (A-E), in a suitable solvent in the presence amount of (Et3N) to obtain new polyimides(A1-E5). The prepared compounds were characterized by UV. FT-IR, 1H-NMR and 13C-NMR spectroscopy and measuring of other physical properties such as softening point, melting point and solublities.
In this paper we present the theoretical foundation of forward error analysis of numerical algorithms under;• Approximations in "built-in" functions.• Rounding errors in arithmetic floating-point operations.• Perturbations of data.The error analysis is based on linearization method. The fundamental tools of the forward error analysis are system of linear absolute and relative a prior and a posteriori error equations and associated condition numbers constituting optimal of possible cumulative round – off errors. The condition numbers enable simple general, quantitative bounds definitions of numerical stability. The theoretical results have been applied a Gaussian elimination, and have proved to be very effective means of both a prior
... Show MoreLow incoming discharge upstream of Samarra-Al Tharthar System leads to sediment accumulation and forming islands, especially an island upstream of Al Tharthar Regulator. This island and the sedimentation threaten the stability of the structure and reduce the efficiency of the system. This study aims to hydraulically identify the sedimentation problem mentioned above, to find solutions of how to control the sediment problems, and to develop the capacity of
the system for 500 years return period flood of 15060 m3/s. Surface Water Modeling System (SMS10.1) with two dimensional depth average models (RMA-2) software were used to simulate and analyze the system. The results of analysis showed that the maximum permissible discharge through t
Nosocomial infection is acquired contamination of hospitals and health care units caused by multidrug resistant bacteria. Currently, bacterial resistance to antimicrobial medication represents a complicated public health problem. Recent studies on the antimicrobial activity of silver nanoparticles (AgNPs) attracted researchers worldwide to focus on the safe synthesis of AgNPs as antimicrobial agents against multidrug resistant bacteria. The antimicrobial efficacy of AgNPs on pathogenic bacteria isolated from clinical cases of acquired hospital infection was targeted in this project. Fifty specimens of stool were collected through private laboratories in Baghdad from patients who suffered diarrheal symptoms. Bacterial isolation, identific
... Show MoreThe metric dimension and dominating set are the concept of graph theory that can be developed in terms of the concept and its application in graph operations. One of some concepts in graph theory that combine these two concepts is resolving dominating number. In this paper, the definition of resolving dominating number is presented again as the term dominant metric dimension. The aims of this paper are to find the dominant metric dimension of some special graphs and corona product graphs of the connected graphs and , for some special graphs . The dominant metric dimension of is denoted by and the dominant metric dimension of corona product graph G and H is denoted by .
To explore the potential for in vitro rapid regeneration of Spanish dagger (Yucca gloriosa 'Variegata'), different concentrations of 6-Benzyladenine (BA), 1-naphthaleneacetic acid (NAA) and combinations of both were evaluated for callus induction initiated on leaf and bud (terminal and axillary buds) explants using Murashige and Skoog (MS) medium. Callus response induction percentage, fresh weight, color and texture of the callus were assessed after 1.5 and 6.0 months in culture. The appropriate medium for callus initiation on leaf explants was MS medium supplemented with 6.0 mg/L NAA. A combination of 0.2 mg/L BA and 1.5 mg/L NAA also exhibited a remarkable callus induction on bud explants. Effect of thidiazuron (TDZ) addition to the cultu
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