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.
In this paper, the complexes of Shiff base of Methyl -6-[2-(diphenylmethylene)amino)-2-(4-hydroxyphenyl)acetamido]-2,2-dimethyl-5-oxo-1-thia-4-azabicyclo[3.2.0]heptane-3-carboxylate (L) with Cobalt(II), Nickel(II), Cupper(II) and Zinc(II) have been prepared. The compounds have been characterized by different means such as FT-IR, UV-Vis, magnetic moment, elemental microanalyses (C.H.N), atomic absorption, and molar conductance. It is obvious when looking at the spectral study that the overall complexes obtained as monomeric structure as well as the metals center moieties are two-coordinated with octahedral geometry excepting Co complexes that existed as a tetrahedral geometry. Hyper Chem-8.0.7
... Show MoreAbstract The main purpose of the research is to clarify and investigate in details about Susan Glaspell’s role in shedding light on the predicament of women in American society in the early twentieth century showing how sense of the place played an important role in limiting the opportunities of female protagonists who try to escape the roles imposed upon them by society. Glaspell lived in the early twentieth century in the Midwest and tackled the important issues like: women's suffrage, birth control, socialism, union organizing when women were not able to vote or sit as a member on juries. Her Feminist cause is quite obvious through her works from her first one act play Suppressed Desire to the final three act play, Alison’s House. Th
... Show MoreThis research study experimentally the effect of air flow rate on humidification process
parameters. Experimental data are obtained from air conditioning study unit T110D. Results obtained
from experimental test, calculations and psychometrics software are discussed. The effect of air flow rate
on steam humidification process parameters as a part of air-conditioning processes can be explained
according to obtained results. Results of the steam humidification processes (1,2) with and without
preheating with 5A and 7.5A shows decreasing in dry bulb temperature, humidity ratio, and heat add to
moist air with increasing air flow rate, but humidification load, and total energy of moist air increase with
increasing air flo
Abstract
The purpose of our study was to develop Dabigatran Etexilate loaded nanostructured lipid carriers (DE-NLCs) using Glyceryl monostearate and Oleic acid as lipid matrix, and to estimate the potential of the developed delivery system to improve oral absorption of low bioavailability drug, different Oleic acid ratios effect on particle size, zeta potential, entrapment efficiency and loading capacity were studied, the optimized DE-NLCs shows a particle size within the nanorange, the zeta potential (ZP) was 33.81±0.73mV with drug entrapment efficiency (EE%) of 92.42±2.31% and a loading capacity (DL%) of 7.69±0.17%. about 92% of drug was released in 24hr in a controlled manner, the ex-vivo intestinal p
... Show MoreThe research deals with the topic of (formal formation and its semantic projections in the design interior spaces of daily newspapers buildings) including the research problem summarized by the following question: (does the formal formation do a semantic role in the design of the interior spaces?). The research objective has been evident in discovering strong and weak points in the formal formations and their semantic projections in the design of the interior spaces for the daily newspapers buildings, reaching at the best design foundations, and shedding light on the cognitive and scientific importance of the research, and the objective, temporal and spatial limits in addition to identifying the terms. The theoretical framework includes
... Show MoreThe exchanges in various fields,like economics, science, culture, etc., have been enhanced unceasingly among different countries around the world in the twenty-first century, thus, the university graduate who masters one foreign language does not meet the need of the labor market in most countries.So, many universities began to develop new programs to cultivate students who can use more foreign languages to serve the intercultural communication. At the same time, there is more scientific research emerged which is related to the relationship between the second and third languages. This humble research seeks to explain the relevant concepts and analyze the real data collected from Shanghai International Studies University in China, to expl
... Show MoreThe Frequency-hopping Spread Spectrum (FHSS) systems and techniques are using in military and civilianradar recently and in the communication system for securing the information on wireless communications link channels, for example in the Wi-Fi 8.02.X IEEE using multiple number bandwidth and frequencies in the wireless channel in order to hopping on them for increasing the security level during the broadcast, but nowadays FHSS problem, which is, any Smart Software Defined Radio (S-SDR) can easily detect a wireless signal at the transmitter and the receiver for the hopping sequence in both of these, then duplicate this sequence in order to hack the signal on both transmitter and receiver messages using the order of the se
... Show MoreThe study dealt with the design of tourist resting units in the Iraqi Marshes in contemporary design methods while preserving the heritage. The first chapter contained the research problem which is the important event of the inclusion of the Marshes in the World Heritage List. This research is important because it aims to develop the tourist reality of the Marshlands. The second chapter dealt with three sections the first of which is tourism in the marsh environment, the second one dealt with the structure of tourist space and the third dealt with the design methods of the tourist resting units in the Iraqi marshes.
The most important results of the research are the following: the sample models have taken desig
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