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.
In this work, the nano particles of Na-A zeolite were synthesized by sol –gel method. The samples were characterized by X-ray diffraction (XRD), X-ray luorescence (XRF), Surface area and pore volume, Atomic Force Microscope (AFM) and Fourier Transform Infrared Spectroscopy (FTIR). Results show that the nano A zeolite is with average crystal size is 74.77 nm., Si/Al ratio 1.03, BET surface area was 581.211m2/g and the pore volume for NaA was found equal to 0.355cm3/g.
For modeling a photovoltaic module, it is necessary to calculate the basic parameters which control the current-voltage characteristic curves, that is not provided by the manufacturer. Generally, for mono crystalline silicon module, the shunt resistance is generally high, and it is neglected in this model. In this study, three methods are presented for four parameters model. Explicit simplified method based on an analytical solution, slope method based on manufacturer data, and iterative method based on a numerical resolution. The results obtained for these methods were compared with experimental measured data. The iterative method was more accurate than the other two methods but more complexity. The average deviation of
... Show MoreThe concrete industry consumes millions of tons of aggregate comprising of natural sands and gravels, each year. In recent years there has been an increasing trend towards using recycled aggregate to save natural resources and to produce lightweight concrete. This study investigates the possibility of using waste plastic as one of the components of lead-acid batteries to replace the fine aggregate by 50 and 70% by volume of concrete masonry units. Compared to the reference concrete mix, results demonstrated that a reduction of approximately 32.5% to 39.6% in the density for replacement of 50% to 70% respectively. At 28 days curing age, the compressive strength was decreased while the water absorption increased by increas
... Show MoreDue to the great evolution in digital commercial cameras, several studies have addressed the using of such cameras in different civil and close-range applications such as 3D models generation. However, previous studies have not discussed a precise relationship between a camera resolution and the accuracy of the models generated based on images of this camera. Therefore the current study aims to evaluate the accuracy of the derived 3D buildings models captured by different resolution cameras. The digital photogrammetric methods were devoted to derive 3D models using the data of various resolution cameras and analyze their accuracies. This investigation involves selecting three different resolution cameras (low, medium and
... 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 MorePromoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit
... Show MoreA huge potential from researchers was presented for enhancing the nonlinear optical response for materials that interacts by light. In this work, we study the nonlinear optical response for chemically prepared nano- fluid of silver nanoparticles in de-ionized water with TSC (Tri-sodium citrate) protecting agent. By the means of self-defocusing technique and under CW 473 nm blue laser, the reflected diffraction pattern were observed and recorded by CCD camera. The results demonstrate that, the Ag nano-fluid shows a good third order nonlinear response and the magnitude of the nonlinear refractive index was in the order of 10−7 cm2/W. We determine the maximum change of the nonlinear refractive index and the related phase shift for the mat
... Show MoreThe specific activity of 29 soil samples collected from Fuel
Fabrication Facility FFF at AL-Tuwaitha site, 20 km south of
Baghdad were determined using HPGe detector in a low background
configuration, it's relative efficiency of 40%, and resolution of 2keV
for the 1332 keV gamma ray emission of 60Co. The range of activity
concentrations of 226Ra, 232Th and 40K were between (12.56-31.96),
(10.2-18.4) and (47.47-402.1) Bq/kg respectively. In order to assess
any radiological hazard to human health, the absorbed gamma dose
rate D in air at 1m above the ground surface was calculated in the
range (18.87 to 36.46) nGy/h; the outdoor annual effective dose
equivalent AEDE was evaluated to vary from 0.0039 to 0.0076
The paper presents mainly the dynamic response of an angle ply composite laminated plates subjected to thermo-mechanical loading. The response are analyzed by analytically using Newmark direct integration method with Navier solution, numerically by ANSYS. The experimental investigation is to fabricate the laminates and to find mechanical and thermal properties of glass-polyester such as longitudinal, transverse young modulus, shear modulus, longitudinal and transverse thermal expansion. Present of temperature could increase dynamic response of plate also depending on lamination angle, type of mechanical load and the value of temperature.
This paper features the modeling and design of a pole placement and output Feedback control technique for the Active Vibration Control (AVC) of a smart flexible cantilever beam for a Single Input Single Output (SISO) case. Measurements and actuation actions done by using patches of piezoelectric layer, it is bonded to the master structure as sensor/actuator at a certain position of the cantilever beam.
The smart structure is modeled based on the concept of piezoelectric theory, Bernoulli -Euler beam theory, using Finite Element Method (FEM) and the state space techniques. The number of modes is reduced using the controllability and observability grammians retaining the first three
dominant vibratory modes, and for the reduced syste