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.
Parents who give their sons arole in making parental decisions and admiring their views are the ones who build confidence and the feeling of competence within themselves and then their edgiest- rent with themselves becones better .
The (A.B) person-ality type is the core base of most psychological and educational studies because it is one of the most important subjects Concerning with the study of growth aspects whether they are physical, mental or Social. The present Study ains to measure the level of parental treatment among high School students, measure the level of (A) Personality type concept among them, recognize Statistically Significant differences in the level of parentaltreatment according gender variable and recognize the C
The cheif aim of the present investigation is to develop Leslie Gower type three species food chain model with prey refuge. The intra-specific competition among the predators is considered in the proposed model. Besides the logistic growth rate for the prey species, Sokol Howell functional response for predation is chosen for our model formulation. The behaviour of the model system thoroughly analyses near the biologically significant equilibria. The linear stability analysis of the equilibria is carried out in order to examine the response of the system. The present model system experiences Hopf bifurcation depending on the choice of suitable model parameters. Extensive numerical simulation reveals the validity of the proposed model.
Quite anumber of parents and educators of this behavior,which is characterized by exaggerating locomotor activity and impulsivity and recklessness and the difficulty of continuing the status of certain bodily more than one minute ,and the difficulty of waiting to meet aparticular need or desire,it also characterized by thos meddling children the affairs of others and increased their chatter does not seem the case when you listen to talk to them and they characterized by weak self-confidence and are more solid and seem un able to keep ther responses because of the severity of anxiety .The research aims to know impulsive behavior among kindergartens children and its relation ship with some variables, and the sa
... Show MoreHartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretica
... Show MoreThe study aims budget in grades use of smart phones to individuals (sample) according variable sex (males and females) and used researcher descriptive analytical method consisted sample of (300) students have chosen the way stratified random, and the study variables (academic achievement of students, sex and the use of Smart phones) resolution was adopted as a tool for data collection. The most important results of the study that females are more commonly used for smart phones, as well as the existence of a positive relationship between the inverse statistically significant use of smart phones and the rate of school for students and the use of smart phones h
... Show MoreThe research aims to identify the most important variables affecting shooting from jumping high and compare them for the two foot the weak and strong, where the researchers adopted the descriptive method, and the sample was chosen by the intentional method, which consists of (4) players from the Iraqi Sports Army Club, where these variables were studied and their impact on The accuracy of aiming at the two men, and the researchers concluded that most of the players have more accuracy in aiming at the strong leg than at the weak leg, which leads to the loss of many real opportunities during the match because of the players changing the situation or wasting the available opportunity when the position of correction is an opportunity for the w
... Show MoreBackground: Irritable bowel syndrome (IBS) is a functional bowel syndrome with discomfort and changed bowel habits in the absence of obvious structural abnormalities. It is more common among adolescents and young age groups. Aim: Aims of the study is to identify the prevalence of Irritable Bowel Syndrome among medical students of AL- Kindy College of medicine, and to Exploring the effect on IBS prevalence of general demographic form to observe the association between anxiety and IBS. Data were collected on a sample of University of Baghdad, Al-Kindy College of Medicine students in Baghdad, Iraq. The study was conducted over a period for 6 months From December 2020 to June 2021. This study enrolled 250 students who were selected rand
... Show MoreChoosing an appropriate impression material is a challenge for many dentists, yet an essential component to provide an excellent clinical outcome and improve productivity and profit. The purpose of present study was to compare wettability, tear strength and dimensional accuracy of three elastomeric impression materials, with the same consistencies (light-body). Three commercially available light body consistency and regular set 3M ESPE Express polyvinylsiloxane (PVS), 3M ESPE Permadyne polyether (PE), and Identium (ID), impression materials were comparedTear strength test, contact angle test and linear dimensional accuracy were evaluated for three elastic impression material. Among the three experimental groups PE impression materia
... Show MoreGrowth is a multifactorial process influenced by genetic, nutritional, hormonal, psychosocial and other factors including the general health of a child. Epilepsy defined as a chronic condition characterized by recurrent clinical events or epileptic seizures, which occur in the absence of a metabolic or toxic disease the drugs that use in the treatment of this condition can affect patients growth due to their mechanisms of action. This study aimed to evaluate the effect of some antiepileptic drugs on growth (height and weight) in children with epilepsy. This work involved 51 newly diagnosed children with a different form of epilepsy (Generalized, absent and partial). Patients divided into three groups according to the treatment (group one
... Show MoreThe research consists of five chapters and aims to explore the administrative skills of leaders in physical education colleges and their relationship with administrative reform. The study sample included (deans, vice deans, and heads of departments) from physical education colleges for the academic year 2012-2013, with a total of 61 individuals. They were selected using the purposive sampling method, and the researcher distributed questionnaires to them, collecting 60 valid responses and excluding one due to its invalidity. After defining the concepts of administrative skills and administrative reform and redownloading relevant literature and previous studies, as well as consulting with a group of experts in management and psychology, the r
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