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.
Bubbled slabs can be exposed to damage or deterioration during its life. Therefore, the solution for strengthening must be provided. For the simulation of this case, the analysis of finite elements was carried out using ABAQUS 2017 software on six simply supported specimens, during which five are voided with 88 bubbles, and the other is solid. The slab specimens with symmetric boundary conditions were of dimensions 3200/570/150 mm. The solid slab and one bubbled slab are deemed references. Each of the other slabs was exposed to; (1) service charge, then unloaded (2) external prestressing and (3) loading to collapse under two line load. The external strengthening was applied using prestressed wire with four approaches, wh
... Show MoreBackground: Polymers are very rarely used in their form. These modifications are carried out in order to improve the properties of polymers.Recently silver have been used successfully as antimicrobial (medical and dental) biomaterials that can prevent caries and infection of implants Purposes: The aim of the present in vitro study is to evaluate the effect of addition of silver nitrate to acrylic resin in different concentrationsthrough several tests part of these are: The effect of this additive on impact strength, transverse strength, and tensile strength of AgNO3 – loaded resin, and to assess any effect of addition of silver nitrate on coloration of acrylic resin. Materials and methods: Different concentrations of silver nitrate
... Show MoreThis paper discussed the solution of an equivalent circuit of solar cell, where a single diode model is presented. The nonlinear equation of this model has suggested and analyzed an iterative algorithm, which work well for this equation with a suitable initial value for the iterative. The convergence of the proposed method is discussed. It is established that the algorithm has convergence of order six. The proposed algorithm is achieved with a various values of load resistance. Equation by means of equivalent circuit of a solar cell so all the determinations is achieved using Matlab in ambient temperature. The obtained results of this new method are given and the absolute errors is demonstrated.
Abstract
In this work, diabetic glucose concentration level control under disturbing meal has been controlled using two set of advanced controllers. The first set is sliding mode controllers (classical and integral) and the second set is represented by optimal LQR controllers (classical and Min-, ax). Due to their characteristic features of disturbance rejection, both integral sliding mode controller and LQR Minmax controller are dedicated here for comparison. The Bergman minimal mathematical model was used to represent the dynamic behavior of a diabetic patient’s blood glucose concentration to the insulin injection. Simulations based on Matlab/Simulink, were performed to verify the performance of each controll
... Show MoreExtended calculations for sputtering yield through bombed Iron – target by ( H,D ,T ,He ) ions plasma are accomplished .The calculations include changing the input parameters : the energy of ( H,D ,T ,He ) ions plasma, the hit target angle of Iron, change atomic mass of incident ion. The program TRIM is used to accomplish these calculations. The results show that sputtering yield is directly dependent on these parameters. It can change the incident angle of ( H,D ,T ,He ) ions and energy&n
... Show MoreInelastic longitudinal electron scattering form factors have been calculated for isoscaler transition
T = 0 of the (0+ ®2+ ) and (0+ ®4+ ) transitions for the 20Ne ,24Mg and 28Si nuclei. Model
space wave function defined by the orbits 1d5 2 ,2s1 2 and 1d3 2 can not give reasonable result for
the form factor. The core-polarization effects are evaluated by adopting the shape of the Tassie-
Model, together with the calculated ground Charge Density Distribution CDD for the low mass 2s-1d
shell nuclei using the occupation number of the states where the sub-shell 2s is included with an
occupation number of protons (a ) .
This paper describes DC motor speed control based on optimal Linear Quadratic Regulator (LQR) technique. Controller's objective is to maintain the speed of rotation of the motor shaft with a particular step response.The controller is modeled in MATLAB environment, the simulation results show that the proposed controller gives better performance and less settling time when compared with the traditional PID controller.