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 high carbon dioxide emission levels due to the increased consumption of fossil fuels has led to various environmental problems. Efficient strategies for the capture and storage of greenhouse gases, such as carbon dioxide are crucial in reducing their concentrations in the environment. Considering this, herein, three novel heteroatom-doped porous-organic polymers (POPs) containing phosphate units were synthesized in high yields from the coupling reactions of phosphate esters and 1,4-diaminobenzene (three mole equivalents) in boiling ethanol using a simple, efficient, and general procedure. The structures and physicochemical properties of the synthesized POPs were established using various techniques. Field emission scanning elect
... Show MoreDeep learning (DL) plays a significant role in several tasks, especially classification and prediction. Classification tasks can be efficiently achieved via convolutional neural networks (CNN) with a huge dataset, while recurrent neural networks (RNN) can perform prediction tasks due to their ability to remember time series data. In this paper, three models have been proposed to certify the evaluation track for classification and prediction tasks associated with four datasets (two for each task). These models are CNN and RNN, which include two models (Long Short Term Memory (LSTM)) and GRU (Gated Recurrent Unit). Each model is employed to work consequently over the two mentioned tasks to draw a road map of deep learning mod
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The objective of this study was to investigate the phytochemical constituents of two different parts of Vigna radiata (seeds and sprouts), and identify their anti angiogenic activity .the goal was achieved by Preliminary qualitative phytochemical screening for crude ethanolic extract of two parts of plant
; rat aorta anti-angiogenesis assay had been conducted for both extracts . isolation , separation and purification of some phytochemical constituents that belong to important groups (flavonoids) from n-butanol fraction extract of Vigna radiata plant had been done in pure form by using preparative thin layer chromatography ( PTLC ) and then
... Show MoreThe increasing anti-bacterial drug resistance is one of the biggest challenges facing doctors around the globe, so finding alternative treatments is one of the ideal options to overcome this problem. The cruciferous family is one of the wealthiest plants worldwide because it contains the most important secondary metabolites, glucosinolates, known for their anti-microbial properties. The present study aimed to evaluate the anti-bacterial effect of glucosinolates (Sinigrin) against eight bacterial isolates (Staphylococcus aureus, Enterococcus faecalis, Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, Actinomyces, Proteus mirabilis and Streptococcus pneumoniae). The current study investigated six concentrations of pure
... Show MoreAbstract Diabetic nephropathy (DN) is a prevalent chronic microvascular diabetic complication. As inflammation plays a vital role in the development and progress of DN the macrophages migration inhibitory factor (MIF), a proinflammatory multifunctional cytokine approved to play a critical function in inflammatory responses in various pathologic situations like DN. This study aimed To assess serum levels of MIF in a sample of Iraqi diabetic patients with nephropathy supporting its validity as a marker for predicting nephropathy in T2DM patients. In addition, to evaluate the nephroprotective effect of angiotensin-converting enzyme (ACE) inhibitors in terms of their influence on MIF levels. This is a case-control study involving ninety
... Show MoreIntroduction: The current study investigated the use of acid-treated rice husks to remove heavy metals and organic pollutants from water containing heavy metals (R2C and Cd2) and organic pollutants (phenol and atrazine). Methods: The adsorption effect of acid-treated rice husks was compared with other adsorbents such as activated carbon, chitosan, and bentonite clay. Result: both acid-treated rice husks and activated carbon were highly efficient materials, and thus, rice husks were established as a cost-effective alternative. It was revealed that acid treatment of rice husks enhanced adsorption capacity by half, and lead removal was nearly doubled. The most effective pH value for optimizing organic pollutants and heavy metals while
... Show MoreSolar energy has significant advantages compared to conventional sources such as coal and natural gas, including no emissions, no need for fuel, and the potential for installation in a wide range of locations with access to sunlight. In this investigation, heterocyclic derivatives were synthesized from several porphyrin derivatives (4,4',4",4"'-(porphyrin-5,10,15,20-tetrayl) tetra benzoic acid) compound (3), obtained by reaction Pyrrole with 4-formyl benzoic acid. Subsequently, porphyrin derivative-component amides 5a, 5b, and 5c were produced by reacting compound (3) with amine derivatives at a 1:4 molar ratio. These derivatives exhibited varying sensitivities for utilization in solar cells, with compound 5a displaying the highest power
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