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 recent decades, drug modification is no longer unusual in the pharmaceutical world as living things are evolving in response to environmental changes. A non-steroidal anti-inflammatory drug (NSAID) such as aspirin is a common over-the-counter drug that can be purchased without medical prescription. Aspirin can inhibit the synthesis of prostaglandin by blocking the cyclooxygenase (COX) which contributes to its properties such as anti-inflammatory, antipyretic, antiplatelet and etc. It is also being considered as a chemopreventive agent due to its antithrombotic actions through the COX’s inhibition. However, the prolonged use of aspirin can cause heartburn, ulceration, and gastro-toxicity in children and adults. This review article hi
... Show MoreBackground: Hypothyroidism is a decrease in the production of the thyroid hormones and leads to gland dysfunction. Ashwagandha extract was used as an ayurvedic treatment and supposed to be as antihypothyroidism agent.
Objectives: to investigate the impact of ashwagandha (Ash) extract on propylthiouracil (PTU)-induced hypothyroidism in rats.
Subjects and Methods: The rats were divided into three groups, control group, PTU (hypothyroid) group (6mg/kg/day by oral route), PTU (6mg/kg/day by oral route) +Ash (50mg/kg/day by oral route) treated group. All treatment continued for
... Show MoreThe current research was aimed at the following:
1. Measurement of Personality Type Observer of the University students.
2. Identify the differences in Personality Type Observer among the University students according to variable of Sex (male / female). And according to variable of Specialization (scientific / literary)
3. Measurement of Withdrawal of the University students.
4. Identify the differences in Withdrawal among the University students according to variable of Sex (male / female). And according to variable of Specialization (scientific / literary).
5. Identify the relationship between Personality Type Observer and Withdrawal.
To achieve this aims of the research, the researchers set up the instrument is scale
Walter Lippmann, speaking about man, says : ” Gradually he makes for himself a trustworthy picture inside his head of the world beyond his reach. “. This means that the picture, whether it was good or bad, it doesn’t happen for nothing, but rather for intentional purposes. Some orientalists make their judgements even before getting to the place concerned with the study.
The mental image is one of the most misused terminology, although the world today has become the world of image, it witnessed the disappearance of the theories that used to consider the media as a reflective mirror for society, also it was confirmed that the media creates what varies from reality and sometimes completely different from reality. The image of
... Show MoreIn this paper, a discrete SIS epidemic model with immigrant and treatment effects is proposed. Stability analysis of the endemic equilibria and disease-free is presented. Numerical simulations are conformed the theoretical results, and it is illustrated how the immigrants, as well as treatment effects, change current model behavior
The proliferation of many editing programs based on artificial intelligence techniques has contributed to the emergence of deepfake technology. Deepfakes are committed to fabricating and falsifying facts by making a person do actions or say words that he never did or said. So that developing an algorithm for deepfakes detection is very important to discriminate real from fake media. Convolutional neural networks (CNNs) are among the most complex classifiers, but choosing the nature of the data fed to these networks is extremely important. For this reason, we capture fine texture details of input data frames using 16 Gabor filters indifferent directions and then feed them to a binary CNN classifier instead of using the red-green-blue
... Show MoreBACKGROUND: Preeclampsia (PE) is a possible etiology of obstetrical and neonatal complications which are increased in resource-limited settings and developing countries. AIM: We aimed to find out the prevalence of PE in Iraqi ladies and specific outcomes, including gestational weight gain (GWG), cesarean section (CS), preterm delivery (PD), and low birth weight (LBW). METHODS: All singleton pregnant women visiting our tertiary center for delivery were involved over 3 years. PE women were compared with non-PE ladies. Complete history and examination were done during pregnancy and after delivery by the attending obstetrician and neonatologist with full documentation in medical records. RESULTS: PE prevalence was 4.79
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