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 problem of water scarcity is becoming common in many parts of the world, to overcome part of this problem proper management of water and an efficient irrigation system are needed. Irrigation with a buried vertical ceramic pipe is known as a very effective in the management of irrigation water. The two- dimensional transient flow of water from a buried vertical ceramic pipe through homogenous porous media is simulated numerically using the HYDRUS/2D software. Different values of pipe lengths and hydraulic conductivity were selected. In addition, different values of initial volumetric soil water content were assumed in this simulation as initial conditions. Different value
... Show MoreDue to the deliberate disposal of industrial waste, a great amount of petroleum hydrocarbons pollute the soil and aquatic environments. Bioremediation that depends on the microorganisms in the removal of pollutants is more efficient and cost-effective technology. In this study, five rhizobacteria were isolated from Phragmites australis roots and exposed to real wastewater from Al-Daura refinery with 70 mg/L total petroleum hydrocarbons (TPH) concentration. The five selected rhizobacteria were examined in a biodegradation test for seven days to remove TPH. The results showed that 80% TPH degradation as the maximum value by Sphingomonas Paucimobilis as identified with Vitek® 2 Compact (France).
To evaluate and improve the efficiency of photovoltaic solar modules connected with linear pipes for water supply, a three-dimensional numerical simulation is created and simulated via commercial software (Ansys-Fluent). The optimization utilizes the principles of the 1st and 2nd laws of thermodynamics by employing the Response Surface Method (RSM). Various design parameters, including the coolant inlet velocity, tube diameter, panel dimensions, and solar radiation intensity, are systematically varied to investigate their impacts on energetic and exergitic efficiencies and destroyed exergy. The relationship between the design parameters and the system responses is validated through the development of a predictive model. Both single and mult
... Show MoreEndophytic bacteria produced analogous secondary metabolites of their hosts. Similarly, the ability to generate antioxidants is not an exception. Dragon scales (Pyrrosia piloselloides), an epiphytic plant of the Polypodiaceae family, are frequently overlooked. This research aims to isolate antioxidant-producing bacteria from dragon-scale fern leaves. The antioxidant activities were tested after the extraction procedure using ethanolic extract. Bacteria were characterized and selected as candidates for antioxidant production by screening for the production of total phenolic compounds. Antioxidant levels were determined utilizing the ABTS, FRAP, and DPPH techniques. The preliminary findings of the entire phenolic compound test rev
... Show More2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti
... Show MoreIn this paper, we have extracted Silica from rice husk ash (RHA) by sodium hydroxide to produce sodium silicate. 3-(chloropropyl)triethoxysilane (CPTES) functionalized with sodium silicate via a sol-gel method in one pot synthesis to prepare RHACCl. Chloro group in compound RHACCl replacement in iodo group to prepere RHACI. The FT-IR clearly showed absorption band of C-I at 580 cm-1. Functionalized silica RHACI has high surface area (410 m2/g) and average pore diameter (3.8 nm) within mesoporous range. X-ray diffraction pattern showed that functionalized silica RHACI has amorphous phase .Thermogravemitric analysis (TGA) showed two decomposition stages and SEM morphology of RHACI showed that the particles have irregu
... Show MoreAggregate production planning (APP) is one of the most significant and complicated problems in production planning and aim to set overall production levels for each product category to meet fluctuating or uncertain demand in future. and to set decision concerning hiring, firing, overtime, subcontract, carrying inventory level. In this paper, we present a simulated annealing (SA) for multi-objective linear programming to solve APP. SA is considered to be a good tool for imprecise optimization problems. The proposed model minimizes total production and workforce costs. In this study, the proposed SA is compared with particle swarm optimization (PSO). The results show that the proposed SA is effective in reducing total production costs and req
... Show MoreThe aim of this study was to increasing natural carotenoides production by a locally isolate Rodotorula mucilagenosa M. by determination of the optimal conditions for growth and production of this agents, for encouragest to use it in food application permute artificial pigments which harmfull for consumer health and envieronmental. The optimal condition of carotenoides production from Rhodotorula mucilaginosa M were studied. The results shows the best carbon and nitrogen source were glucose and yeast extract. The carotenoids a mount production was 47430 microgram ̸ litter and 47460 microgram ̸ litter, respectively, and the optimum temperature was 30°C, PH 6, that the carotenoides a mount was 47470 microgram ̸ litter and 47670 microgr
... Show MoreABSTRACT
The effect of adding raw bacteriocin produced by Lactobacillus bulgaricus to cheese curd at an amount of (5 and 10 and 15) mL/kg cheese as a biological preservative to prolong the shelf life of soft cheese, in addition to the control treatment, knowing that each 1 mL of bacteriocin filter contains 15 units/ mL of bacteriocin. The results of the physicochemical, microbial and sensory tests for cheese stored at refrigerator temperature for a period (zero) to (21) d of adding bacteriocin showed the superiority of the treatment of cheese added to 15 mL/kg cheese of bacteriocin over the rest of the other treatments during the storage period, wh
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