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.
Hand-lay up method was used to prepare the samples made of epoxy (EP) as a matrix reinforced with chopped carbon fibers (CCF). The fatigue behavior of epoxy resin /chopped carbon fiber composites was studied with different weight percentage of chopped carbon fibers (2.5%,5%,7.5%,10%,12.5%). The fatigue test was carried out under alternate bending method, which was made by applying sinusoidal wave with constant displacement (15mm), stress ratio R=-1,and loading frequency 10Hz, which is believed to give a negligible temperature rise during the test. The results of the maximum stress, fatigue strength, fatigue limit and fatigue life of the tested composites are calculated from stress(S)-number of cycles(N) (S-N) curves.
It was shown that
Chronic renal failure (CRF) affects thyroid function in multiple ways, including low circulating thyroid hormone concentration, altered peripheral hormone metabolism, disturbed binding to carrier proteins, possible reduction in tissue thyroid hormone content, and increased iodine store in thyroid glands.The target of study is to find a relationship between chronic renal failure and thyroid function.In addition, we tried to study the effect of CRF on serum creatinine dependent on the level of thyroid hormones (T3 and T4) and thyroid stimulating hormones(TSH). Forty patients with chronic renal failure (20 male, 20 female) were enrolled in this study in addition to forty healthy individual as control gro
... Show MoreThis work includes the geographical distribution variation and notes for the habitat of Iraqi blind snakes Leptotyphlops macrorhynehus. Typhlops braminus, and Typhlops vermicularis. A key was also given for the identification of these three snakes.
Kriging, a geostatistical technique, has been used for many years to evaluate groundwater quality. The best estimation data for unsampled points were determined by using this method depending on measured variables for an area. The groundwater contaminants assessment worldwide was found through many kriging methods. The present paper shows a review of the most known methods of kriging that were used in estimating and mapping the groundwater quality. Indicator kriging, simple kriging, cokriging, ordinary kriging, disjunctive kriging and lognormal kriging are the most used techniques. In addition, the concept of the disjunctive kriging method was explained in this work to be easily understood.
Abstract 20 patients with osteoarthritis of the knee joint were treated by electrical stimulation in the form of 6 sessions every other day each sessions of diphase fixe (DF) for 4 minutes followed by rest for 4 minutes then treated with a monophase fixe (MF) for 2 minutes. By clinical & statistical analysis ( P value < 0.05) we conclude that the electrical stimulation is effective as one method in the treatment of osteoarthritis.
The aim of the research is to identify the methods of achieving mental health from an Islamic perspective by using an analytical approach. The methods that were explained: strengthen the spiritual side to control the motives and emotion s overcome the whims of the soul, fear of God and treat mental illness from an Islamic point of view by recognizing self, assurance, foresight, learning and acquiring new trends. Conclusion: we can achieve mental health by optimism, not despair, the compatibility of the Muslim with himself and with others, Consistency, emotional balance, and patience in difficult situations. Islam has attributes that make an individual feels psychological security. Thus, all these elements achiev
... Show MoreEleven yoghurt samples were collected from local markets in Baghdad to isolate Lactobacillus buchneri. Only 3 isolates of L. buchneri were found and the isolate No. 3 was the most producer of bacteriocin. Bacteriocin was adsorbed 100% onto silicic acid at pH 6.0-7.0. Below or above these pH values, adsorption was decreased, ranging between 35 and 90%. Therefore, pH 6.0 was used for the purification procedure. The purification procedure including silicic acid adsorption/desorption and cation-exchange chromatography (CEC) resulted in a 11.11 fold increase in the final specific activity of pure bacteriocin (1176.47 Au/mg) compared to the culture supernatant which was 32.64 Au/mg. The molecular weight was determined to be about 3.4 kDa. The bac
... Show MoreThe effects of BaCl2 dopant on the optical properties of poly (vinyl alcohol) have been investigated. Pure and BaCl2 doped PVA films were prepared using solvent casting method. These films were characterized using UV/VIS technique in order to estimate the kind of transition which was found to be indirect transition. The value of the optical energy gap was decrease with increasing dopant concentration.
Refractive index, extinction coefficient and Urbach tail have been also investigated; it was found that all the above parameters affects by doping.
Recently, the financial mathematics has been emerged to interpret and predict the underlying mechanism that generates an incident of concern. A system of differential equations can reveal a dynamical development of financial mechanism across time. Multivariate wiener process represents the stochastic term in a system of stochastic differential equations (SDE). The standard wiener process follows a Markov chain, and hence it is a martingale (kind of Markov chain), which is a good integrator. Though, the fractional Wiener process does not follow a Markov chain, hence it is not a good integrator. This problem will produce an Arbitrage (non-equilibrium in the market) in the predicted series. It is undesired property that leads to erroneous conc
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