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.
The traveling salesman problem (TSP) is a well-known and important combinatorial optimization problem. The goal is to ï¬nd the shortest tour that visits each city in a given list exactly once and then returns to the starting city. In this paper we exploit the TSP to evaluate the minimum total cost (distance or time) for Iraqi cities. So two main methods are investigated to solve this problem; these methods are; Dynamic Programming (DP) and Branch and Bound Technique (BABT). For the BABT, more than one lower and upper bounds are be derived to gain the best one. The results of BABT are completely identical to DP, with less time for number of cities (n), 5 ≤ n ≤ 25. These results proof the efficiency of BABT compared with so
... Show MoreThe current research aims to adopt production quality decisions as the most important decisions , because they are accompanied by customer satisfaction through monitoring the quality of drinking water in iraq which reach through the pipeline network associated with water treatment projects of Tigris and Euphrates rivers. One of the indicators of quality control was the drawing of the C-chart by specifying the central line and the upper and lower limit of the control and the diagnosis of whether the production system as a whole within the scope of quality control or not and determine the strength and significance of the correlation between the quantities of water And actual needs for customers , the research has reached a number o
... Show MoreWe demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C2H2 in comparison to C2H4.
The present paper agrees with estimation of scale parameter θ of the Inverted Gamma (IG) Distribution when the shape parameter α is known (α=1), bypreliminarytestsinglestage shrinkage estimators using suitable shrinkage weight factor and region. The expressions for the Bias, Mean Squared Error [MSE] for the proposed estimators are derived. Comparisons between the considered estimator with the usual estimator (MLE) and with the existing estimator are performed .The results are presented in attached tables.
In this paper, a new technique is offered for solving three types of linear integral equations of the 2nd kind including Volterra-Fredholm integral equations (LVFIE) (as a general case), Volterra integral equations (LVIE) and Fredholm integral equations (LFIE) (as special cases). The new technique depends on approximating the solution to a polynomial of degree and therefore reducing the problem to a linear programming problem(LPP), which will be solved to find the approximate solution of LVFIE. Moreover, quadrature methods including trapezoidal rule (TR), Simpson 1/3 rule (SR), Boole rule (BR), and Romberg integration formula (RI) are used to approximate the integrals that exist in LVFIE. Also, a comparison between those
... Show MoreIt is frequently asserted that an advantage of a binary search tree implementation of a set over linked list implementation is that for reasonably well balanced binary search trees the average search time (to discover whether or not a particular element is present in the set) is O(log N) to the base 2 where N is the number of element in the set (the size of the tree). This paper presents an experiment for measuring and comparing the obtained binary search tree time with the expected time (theoretical), this experiment proved the correctness of the hypothesis, the experiment is carried out using a program in turbo Pascal with recursion technique implementation and a statistical method to prove th
... Show MoreUndoped and Iodine (I)–doped chrome oxide (Cr2O3)thin films have been prepared by chemical spray pyrolysis technique at substrate temperatures(773K) on glass substrate. Absorbance and transmittance spectra have been recorded as a function of wavelength in the range (340-800 nm) in order to study the optical properties such as reflectance, Energy gap of allowed direct transition, extinction coefficient refractive index, and dielectric constant in real and imagery parts all as a function of wavelength. It was found that all the investigated parameters affect by the doping ratios.
This research presents and discuss the results of experimental investigation carried out on geogrids model to study the behavior of geogrid in the loose sandy soil. The effect of location eccentricity, depth of first layer of reinforcement, vertical spacing, number and type of reinforcement layers have been investigated. The results indicated that the percentage of bearing improvement a bout (22 %) at number of reinforced layers N=1 and about (47.5%) at number of reinforced layers N=2 for different Eccentricity values when depth ratio and vertical spacing between layers are (0.5B and 0.75B) respectively
This research includes a detailed morphological description of the Pollenia mesopotamica sp. nov. in Iraq. Locality, host plant and data of collection were given.
Abstract: Reflection optical fibre Humidity sensor is presented in this work, which is based on no core fibre prepared by splicing a segment of no core fibre (NCF) at different lengths 1-6 cm with fixed diameter 125 µm and a single mode fibre (SMF). The range of humidity inside the chamber is controlled from 30% to 90% RH at temperature ~ 30 °С. The experimental result shows that the resonant wavelength dip shift decreases linearly with an increment of RH% and the sensitivity of the sensor increased linearly with an increasing in the length of NCF. However, a high sensitivity 716.07pm/RH% is obtained at length 5cm with good stability and reputability. Furthermore, the sensor is shif
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