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.
Green synthesis methods have emerged as favorable techniques for the synthesis of nano-oxides due to their simplicity, cost-effectiveness, eco-friendliness, and non-toxicity. In this study, Nickel oxide nanoparticles (NiO-NPs) were synthesized using the aqueous extract of Laurus nobilis leaves as a natural capping agent. The synthesized NiO-NPs were employed as an adsorbent for the removal of Biebrich Scarlet (BS) dye from aqueous solution using adsorption technique. Comprehensive characterization of NiO-NPs was performed using various techniques such as atomic force microscopy (AFM), Fourier transform infrared (FTIR), X-ray diffraction (XRD), Brunauer-Emmett and Teller (BET) analysis, and scanning electron microscopy (SEM). Additionally, o
... Show MoreBackground: The repair of bone defects remains a major clinical orthopaedic challenge. Bone is a highly vascularised tissue reliant on the close spatial and temporal connection between blood vessels and bone cells to maintain skeletal integrity. This study aimed to study the efficacy of Panax ginseng as a osteoinducer in tibia of rat and as a stimulator for bone healing and to study the immunohistochemical expression of osteonectin as bone formation markers in experimental and control groups during bone healing. Material and method: : In this study thirty albino male rats , weighting (200-300) gram ,aged (2-3) months ,will be used under control conditions of temperature ,drinking and food consumption. The animals will subject for an
... Show MoreBackground: The purpose of this study was to evaluate the effect of in vitro long-term simulation of oral conditions on the bond strength of PEEK CAD/CAM lingual retainers.
Material and methods: The sample consisted of 12 PEEK CAD/CAM retainers each composed of 2 centrally perforated 3x4mm pads joined by a connector. They were treated by 98% sulfuric acid for 1 minute and then conditioned with Single Bond Universal and bonded to the lingual surface of premolar teeth by 3M Transbond TM System. Half of the retainers were artificially aged using a 30-day water storage and 5000 thermocycling protocol before bond strength testing to compare with the non-aged specimens.
Results: The artificially aged retainers showed a marginally
... Show MoreObjective- the study aim to determine the cardiac patient knowledge about anticoagulant medications using and its relationship with demographic data(age. gender. level of education. occupational). Methodology- A descriptive study(quasi-experimental)design was carried out to determine cardiac patient knowledge consider to using anticoagulant medications . Starting from(1th Jun 2017 to5th October 2018).To achieve the objectives of the study, a non-probability sample (a purposive sample) consisted of random sample comprised of (30) patients were taken anticoagulant medications ..The measurement of patient knowledge were collected through the use of questionnaire which is related to patient knowledge toward using the anticoagulant medication
... Show MoreThis work deals with thermal cracking of heavy vacuum gas oil which produced from the top of vacuum distillation unit at Al- DURA refinery, by continuous process. An experimental laboratory plant scale was constructed in laboratories of chemical engineering department, Al-Nahrain University and Baghdad University. The thermal cracking process was carried out at temperature ranges between 460-560oC and atmospheric pressure with liquid hourly space velocity (LHSV) equal to 15hr-1.The liquid product from thermal cracking unit was distilled by atmospheric distillation device according to ASTM D-86 in order to achieve two fractions, below 220oC as a gasoline fraction and above 220oC as light cycle o
... Show MoreThe measurement of vitamin B1 in pure and pharmaceutical formulations was proposed by using a straightforward and sensitive spectrophotometric approach. Sulfacetamide (SFA) is diazotized, then coupled with vitamin B1 in alkaline media to produce a colored azo dye complex with a stability constant of 5.597 × 105 L/mol. The product is stable, with a maximum absorption wavelength of 489.5 nm, molar absorptivity of 10108 L/mol∙cm, Sandell's sensitivity of 0.0334 μg/cm2, detection limit of 0.0135 μg/mL, and Beer's law being observed over the concentration range of 0.2–20.0 μg/mL. The stability constant and stoichiometry of the produced azo dye were calculated using the continuous variation (Job's) and mole ratio methods. The suggested ap
... Show MoreAccording to the famous saying of the medieval physician Paracelsus, "There is no substance without poison. Only the dose determines the extent of the toxic effect." Here, the effect of monosodium glutamate (MSG) on human health and the risks to the health of its frequent use in the short term was addressed and the long term was evaluated according to the studies of several researchers specializing in this regard. Monosodium glutamate (MSG) is known as one of the most popular food additives that classified as a flavor enhancer. Parts of the evidence were reviewed from the literature explaining its effect on immune system cells in addition to metabolic disorders by exposing individuals to obesity and what is known as metabolic syndrome, as w
... Show MoreIn this work, optical system with different aperture shapes (circular, square, elliptical and triangle aperture) has been used for efficiency evaluation when the system involved moving factor in ideal case (aberration free). The optical system evaluate far moving object, therefore the image forming at image plane due to point spread function (image formula of incoherently illuminated point object). A mathematical treatment has been used to getting results by Gaussian numerical calculations method. The results show priority of circular aperture when optical system that submits of moving factor.
This study involves the design of 24 mixtures of fiber reinforced magnetic reactive powder concrete containing nano Silica. Tap water has been used in mixing 12 of these mixtures, while the other 12 have been mixed using magnetic water. Nano Silica (NS) with ratios (1, 1.5, 2, 2.5 and 3) % were used. The results showed that the mixture containing 2.5%NS gives the highest compressive strength at age 7 days. Many different other tests were carried out, the results showed that the fiber reinforced magnetic reactive powder concrete containing 2.5% NS (FRMRPCCNS) has the higher bulk density, dynamic modulus of elasticity, ultrasonic pulse velocity electrical resistivity and lesser absorption than fiber reinforced
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