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 investigation of determining solutions for the Diophantine equation over the Gaussian integer ring for the specific case of is discussed. The discussion includes various preliminary results later used to build the resolvent theory of the Diophantine equation studied. Our findings show the existence of infinitely many solutions. Since the analytical method used here is based on simple algebraic properties, it can be easily generalized to study the behavior and the conditions for the existence of solutions to other Diophantine equations, allowing a deeper understanding, even when no general solution is known.
An experimental study is conducted on the utilization of the inlet ethanol injection technique in order to evaluate its impact on the performance of a two-shaft T200D mini-gas turbine engine. The maximum degradation recorded in power output was 32.8% at the climate temperature of 45oC. Nevertheless, at that temperature, adding ethanol with Eth/LPG ratio of 20% by volume brought an enhancement in power output of 19.2% compared to normal LPG run. SFC of the dual-fuel engine ranked a level of 22% higher than that with pure LPG consumption. The overall efficiency suffered a maximum reduction of 14.4% with Eth/LPG fuel ratio of 20%, but when the loading was raised beyond 70% of the engine full load; the efficiency of dual-fuel engi
... Show MoreSoil improvement has developed as a realistic solution for enhancing soil properties so that structures can be constructed to meet project engineering requirements due to the limited availability of construction land in urban centers. The jet grouting method for soil improvement is a novel geotechnical alternative for problematic soils for which conventional foundation designs cannot provide acceptable and lasting solutions. The paper's methodology was based on constructing pile models using a low-pressure injection laboratory setup built and made locally to simulate the operation of field equipment. The setup design was based on previous research that systematically conducted unconfined compression testing (U.C.Ts.). Th
... Show MoreZinc Oxide nanoparticles were prepared using pulsed laser ablation process from a pure zinc metal placed inside a liquid environment. The latter is composed of acetyltrimethylammonium bromide (CTAB) of 10−3 molarity and distilled water. A Ti:Sapphire laser of 800 nm wavelength, 1 kHz pulse repetition rate, 130 fs pulse duration is used at three values of pulse energies of 0.05 mJ, 1.11 mJ and 1.15 mJ. The evaluation of the optical properties for the obtained suspension was applied through ultraviolet–visible absorption spectroscopy test (UV/VIS). The result showed peak wavelengths at 210 nm, 211 nm and 213 nm for the three used pulse energies 0.05 mJ, 1.11 mJ and 1.15 mJ respectively. This indicates a blue shift,
... Show MoreBackground: preparation of root canals is an important step in root canal treatment. Mechanical instrumentation of root canals cause an irregular layer of debris, known as the smear layer. As a result, several studies reported that preferring the removal of the smear layer. Objective: To study the influence of the energy (100 mJ) of Erbium, Chromium: Yttrium Scandium Gallium Garnet (Er,Cr:YSGG) laser at short pulse duration (60 μs) on smear layer removal of apical third after using Photon induced photoacoustic streaming technique. Materials and methods: Eighteen straight single-rooted mandibular premolars were used. The roots length were uniform to 14mm from the anatomic apex and
... Show MoreCoagulation - flocculation are basic chemical engineering method in the treatment of metal-bearing industrial wastewater because it removes colloidal particles, some soluble compounds and very fine solid suspensions initially present in the wastewater by destabilization and formation of flocs. This research was conducted to study the feasibility of using natural coagulant such as okra and mallow and chemical coagulant such as alum for removing Cu and increase the removal efficiency and reduce the turbidity of treated water. Fourier transform Infrared (FTIR) was carried out for okra and mallow before and after coagulant to determine their type of functional groups. Carbonyl and hydroxyl functional groups on the surface of
... Show MoreBackground: Due to the complicated and time-consuming physiological procedure of bone healing, certain graft materials have been frequently used to enhance the reconstruction of the normal bone architecture. However, owing to the limitations of these graft materials, some pharmaceutical alternatives are considered instead. Chitosan is a biopolymer with many distinguishing characteristics that make it one of the best materials to be used as a drug delivery system for simvastatin. Simvastatin is a cholesterol lowering drug, and an influencer in bone formation process, because it stimulates osteoblasts differentiation, bone morphogenic protein 2, and vascular endothelial growth factor. Objectives: histological, histochemical and histomorp
... Show MoreThe foreguts of a total of 515 fish of Chondrostoma regium (Heckel, 1843) (locally: Bala’aot Malloky) were studied. These fish were collected from Tigris River at Salah Al-Deen Province (between Al-Hagag & Yathrib) for 20 months between March and October of the next year. Detritus, plant in origin materials (19.6%, 23.0% & 24.9%); green and blue green algae, mostly Cladophora, Cosmarium and Merismpedia sp. (17.1%, 12.9% & 12.2%) and diatoms, mostly Diatoma, Chanathes, Amphora and Cyulbella sp. (16.9%, 8.8% & 8.2%) were the main food categories taken by these fishes according to occurrence (O%), volumetric methods (V%) and ranking index (R%). Debris (not part of the diet) took 45.3% of the studied fish foreguts by volume. Detritus was also
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