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.
Coffee bean contains bioactive compounds including caffeine and chlorogenic acid (CGA) that have a stimulant effect and are used for combating fatigue and drowsiness, and enhancing alertness. However, when the coffee bean was processed in the form of green coffee bean (GCB) extract, it has an unpleasant flavour and limitations instability, activity, and bioavailability. This study aimed to produce microcapsules of the GCB (Coffea canephora) ethanolic extract containing considerable amounts of the bioactive compounds for nutraceutical supplements. The GCB ethanolic extract was microencapsulated by spray drying using a whey protein concentrate (WPC) biopolimer. The particle size (PSA), morphology (SEM), and physicochemical charact
... Show MoreThis research utilized natural asphalt (NA) deposits from sulfur springs in western Iraq. Laboratory tests were conducted to evaluate the performance of an asphalt mixture incorporating NA and verify its suitability for local pavement applications. To achieve this, a combination of two types of NA, namely soft SNA and hard HNA, was blended to create a binder known as Type HSNA. The resulting HSNA exhibited a penetration grade that adhered to Iraqi specifications. Various percentages of NA (20%, 40%, 60%, and 80%) were added to petroleum asphalt. The findings revealed enhanced physical properties of HSNA, which also satisfied the requirements outlined in the Iraqi specifications for asphalt cement.
Consequently, HS
... Show MoreIn this work, the photodetection performance of polyvinyl alcohol (PVA) nanofibers and its composite with yttrium oxide (Y2O3) at different concentrations (2.5, 5, 10) wt% are examined deposited on p-type Si with (111) orientation. Electrospinning technique was used to create nanofiber composites. Adding Y2O3 significantly impacts the PVA nanofibers where ultraviolet-visible (UV-Vis) spectroscopy optical absorption energy gap decreases with increased concentration (2.8, 2.6, and 2.3) eV. X-ray diffraction was used to investigate crystal structure, which is cubic structure. The chemical composition study was conducted using Fourier transform infrared spectroscopy (FTIR) spectra, which revealed the stretching vibrations related to the Y-O bon
... Show MoreIn this study, a new technique is considered for solving linear fractional Volterra-Fredholm integro-differential equations (LFVFIDE's) with fractional derivative qualified in the Caputo sense. The method is established in three types of Lagrange polynomials (LP’s), Original Lagrange polynomial (OLP), Barycentric Lagrange polynomial (BLP), and Modified Lagrange polynomial (MLP). General Algorithm is suggested and examples are included to get the best effectiveness, and implementation of these types. Also, as special case fractional differential equation is taken to evaluate the validity of the proposed method. Finally, a comparison between the proposed method and other methods are taken to present the effectiveness of the proposal meth
... Show MoreThe aim of this research is controlling the amount of the robotic hand catching force using the artificial muscle wire as an actuator to achieve the desired response of the robotic hand in order to catch different things without destroying or dropping them; where the process is to be similar to that of human hand catching way. The proper selection of the amount of the catching force is achieved through out simulation using the fuzzy control technique. The mechanism of the arrangement of the muscle wires is proposed to achieve good force selections. The results indicate the feasibility of using this proposed technique which mimics human reasoning where as the weight of the caught peace increases, the force increases also with approximatel
... Show MoreThe direct application of cold atmospheric plasma (CAP) is the main scope of plasma medicine in or on the organism for curative purposes. Cold plasma is both effective in disrupting a wide range of microorganisms including multiple drug resistant ones (MDRs) and to stimulate proliferation of mammalian cells. It has obtained by Floating Electrode Dielectric Barrier Discharge (FE-DBD) system. The present study aimed to show the effected of cold plasma on the fertility hormones LH, Prolactin, Estrogen, and Testosterone hormones for healthy adult female rats (Albino) / bulb c). There are divided into many groups according to time exposure of plasma (15, 30, 60, and 90 second) and a refere
This research utilized natural asphalt (NA) deposits from sulfur springs in western Iraq. Laboratory tests were conducted to evaluate the performance of an asphalt mixture incorporating NA and verify its suitability for local pavement applications. To achieve this, a combination of two types of NA, namely soft SNA and hard HNA, was blended to create a binder known as Type HSNA. The resulting HSNA exhibited a penetration grade that adhered to Iraqi specifications. Various percentages of NA (20%, 40%, 60%, and 80%) were added to petroleum asphalt. The findings revealed enhanced physical properties of HSNA, which also satisfied the requirements outlined in the Iraqi specifications for asphalt cement. Consequently, HSNA can serve as an
... Show MoreSpin coating technique used to prepare ZnPc, CdS and ZnPc/CdS blend thin films, these films annealed at 423K for 1h, 2h and 3h. Optical behavior of these films were examined using UV-Vis. and PL. The absorption spectrum of ZnPc shows a decreasing in absorption with the increase of annealing time while CdS spectrum give a clearly absorption peak at~510 nm. Energy gap of ZnPc increases from 1.41 to 1.52 eV by increasing the annealing time. Eg of CdS decrease by increasing annealing time, from 2.3 eV to 2.2 eV. The intensities of the peaks obtained from PL spectra were strongly dependent on annealing time and confirmed the results obtained from UV-Vis. D.C. conductivity measurement showed that all the thin films have two differen
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