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.
Key words:Jasminumsambac, Volatile oil, Antioxidant.
Pharmaceuticals have been widely remaining contaminants in wastewater, and diclofenac is the most common pharmaceutical pollutant. Therefore, the removal of diclofenac from aqueous solutions using activated carbon produced by pyrocarbonic acid and microwaves was investigated in this research. Apricot seed powder and pyrophosphoric acid (45 wt%) were selected as raw material and activator respectively, and microwave irradiation technique was used to prepare the activated carbon. The raw material was impregnated in pyrophosphoric acid at 80◦C with an impregnation ratio of 1: 3 (apricot seeds to phosphoric acid), the impregnation time was 4 h, whereas the power of the microwave was 700 watts with a radiation time of 20 min. A series o
... Show MoreThe Na Bop-Pu Sap Pb-Zn ore bodies represent a typical vein-type lead-zinc deposit situated in the Cho Don area and are currently being extracted for their lead and zinc resources. This deposit is characterized by its significant scale and quality and is considered one of the prominent lead-zinc deposits in the Cho Don area. Despite its significance, this deposit has not received adequate attention, resulting in limited knowledge of its geology, mineralization, and deposit genesis model. To address this knowledge gap, our study utilized several methodologies, including field surveying, ore mineral analysis under a microscope, and S and Pb isotopic geochemistry. By employing these approaches, we were able to obtain specific insights
... Show MoreLand use change, particularly the expansion of urban areas and associated human activities at the expense of natural and semi-natural areas, is a major ecological issue in urban areas around the world. Climate change being a very strong additional driver for changing the temperature and habitat in the cities. This also applies to Baghdad, Iraq, where urbanisation and climate change exerts a major pressure on the natural habitats of the city, and thus may affect the ability of city planners to adapt to future climate change scenarios. Here we present evidence of substantial growth in urban areas, increases in temperature, and degradation of natural vegetation within Baghdad city by using Remote Sensing techniques and an assessment for the
... Show MoreIn this work, studying the effect of ethylenediamine as a corrosion inhibitor was investigated for carbon steel in aerated HCl solution in range of 0.1-1N under dynamic conditions, i.e., rotational velocity of 400–1200 rpm in the temperature range 35 – 65 ºC. Weight loss method was employed in absence and presence of the inhibitor as an adsorption type in concentration range 1000 – 5000 ppm using rotating cylinder specimens. The experimental results showed that corrosion rate in absence and presence of inhibitor is increased with increasing temperature, rotational velocity and concentration of acid. It is decreased with increasing inhibitor concentration for the whole range of temperature, rotational velocity and concentrati
... Show MoreBackground: one of the complications of power bleaching is surface roughness of enamel which increases the possibility of post bleaching teeth discoloration. The aim of the present study is to evaluate the effect of toothpaste containing nano hydroxyapatite, NovaMin and kin sense fluoride on surface roughness of human tooth enamel after laser bleaching with 35% hydrogen peroxide bleaching gel. Materials and Methods: Twenty human enamel incisors were cleaned and their labial surface polished up to #1200, then categorized into four equal groups; first group kept without bleaching as a control group, while the remaining three experimental groups were bleached with 35% hydrogen peroxide, and each group treated with a restore paste containing o
... Show MoreThe second most commonly diagnosed cancer is colorectal cancer (CRC) is in female. The levels of progranulin, obestatin and liver enzymes including ALT, AST and ALP were measured in forty five sera in female patients suffering from CRC before chemotherapy initiation treatment as G1, G2 after first chemotherapy cycle and G3 after second chemotherapy cycle compared with thirty female as a healthy control G4. Results showed a high significant increased in progranulin concentration and a high significant decrease in obestatin in G2 than other groups. The correlation between progranulin and ALP was a significant negative (-ve) relation while obestatin with AST gave a significant positive (+ve) correlation in G. The results also showed non signif
... Show MoreIn this paper we proposes the philosophy of the Darwinian selection as synthesis method called Genetic algorithm ( GA ), and include new merit function with simple form then its uses in other works for designing one of the kinds of multilayer optical filters called high reflection mirror. Here we intend to investigate solutions for many practical problems. This work appears designed high reflection mirror that have good performance with reduction the number of layers, which can enable one to controlling the errors effect of the thickness layers on the final product, where in this work we can yield such a solution in a very shorter time by controlling the length of the chromosome and optimal genetic operators . Res
... Show MoreCorrelation equations for expressing the boiling temperature as direct function of liquid composition have been tested successfully and applied for predicting azeotropic behavior of multicomponent mixtures and the kind of azeotrope (minimum, maximum and saddle type) using modified correlation of Gibbs-Konovalov theorem. Also, the binary and ternary azeotropic point have been detected experimentally using graphical determination on the basis of experimental binary and ternary vapor-liquid equilibrium data.
In this study, isobaric vapor-liquid equilibrium for two ternary systems: “1-Propanol – Hexane – Benzene” and its binaries “1-Propanol –
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