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.
Background: 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 MoreCopper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the
... Show MoreThe presence of antibiotic residues such as ciprofloxacin (CIPR) in an aqueous environment is dangerous when their concentrations exceed the allowable. Therefore, eliminating these residues from the wastewater becomes an essential issue to prevent their harm. In this work, the potential of efficient adsorption of ciprofloxacin antibiotics was studied using eco-friendly ZSM-5 nanocrystals‑carbon composite (NZC). An inexpensive effective natural binder made of the sucrose-citric acid mixture was used for preparing NZC. The characterization methods revealed the successful preparation of NZC with a favorable surface area of 103.739 m2/g, and unique morphology and functional groups. Investigating the ability of NZC for adsorbing CIPR antibioti
... Show MoreThe effluent quality improvement being discharged from wastewater treatment plants is essential to maintain an environment and healthy water resources. This study was carried out to evaluate the possibility of intermittent slow sand filtration as a promising tertiary treatment method for the sequencing batch reactor (SBR) effluent. Laboratory scale slow sand filter (SSF) of 1.5 UC and 0.1 m/h filtration rate, was used to study the process performance. It was found that SSF IS very efficient in oxidizing organic matter with COD removal efficiency up to 95%, also it is capable of removing considerable amounts of phosphate with 76% and turbidity with 87% removal efficiencies. Slow sand filter efficiently reduced the mass of suspended
... Show MoreIn this paper, the memorization capability of a multilayer interpolative neural network is exploited to estimate a mobile position based on three angles of arrival. The neural network is trained with ideal angles-position patterns distributed uniformly throughout the region. This approach is compared with two other analytical methods, the average-position method which relies on finding the average position of the vertices of the uncertainty triangular region and the optimal position method which relies on finding the nearest ideal angles-position pattern to the measured angles. Simulation results based on estimations of the mobile position of particles moving along a nonlinear path show that the interpolative neural network approach outperf
... Show MoreThis paper proposes a neuro-fuzzy system to model β-glucosidase activity based on the reaction’s pH level and temperature. The developed fuzzy inference system includes two input variables (pH level and temperature) and one output (enzyme activity). The multi-input fuzzy inference system was developed in two stages: first, developing a single input-single output fuzzy inference system for each input variable (pH, temperature) separately, using the robust adaptive network-based fuzzy inference system (ANFIS) approach. The neural network learning techniques were used to tune the membership functions based on previously published experimental data for β-glucosidase. Second, each input’s optimized membership functions from the ANF
... Show MoreTrip generation is the first phase in the travel forecasting process. It involves the estimation of the
total number of trips entering or leaving a parcel of land per time period (usually on a daily basis);
as a function of the socioeconomic, locational, and land-use characteristics of the parcel.
The objective of this study is to develop statistical models to predict trips production volumes for a
proper target year. Non-motorized trips are considered in the modeling process. Traditional method
to forecast the trip generation volume according to trip rate, based on family type is proposed in
this study. Families are classified by three characteristics of population social class, income, and
number of vehicle ownersh
An experimental model is used to simulate the loss of soil lateral confinement due to excavation nearby an individual axially loaded pile. The effects of various parameters, such as the horizontal distance of excavation, depth of excavation and pile slenderness ratios are investigated. The experimental analysis results showed the effect of excavation is more remarkable as the horizontal distance of excavation becomes closer to the pile than half pile length. The effect of excavation diminishes gradually as the horizontal distance increases beyond that distance for all the investigated pile slenderness ratios and depths of excavation. The pile head deflection, settlement and bending moments along pile increase with decreasing horizontal d
... Show MoreIn this article, a numerical method integrated with statistical data simulation technique is introduced to solve a nonlinear system of ordinary differential equations with multiple random variable coefficients. The utilization of Monte Carlo simulation with central divided difference formula of finite difference (FD) method is repeated n times to simulate values of the variable coefficients as random sampling instead being limited as real values with respect to time. The mean of the n final solutions via this integrated technique, named in short as mean Monte Carlo finite difference (MMCFD) method, represents the final solution of the system. This method is proposed for the first time to calculate the numerical solution obtained fo
... Show MoreMany additives are used to improve the performance of cables in terms of increasing their flame retardancy, thermal stability, thermal conductivity, and other characteristics. Unfortunately, most of these additives contain heavy metals. Therefore, the main objective of this study is to introduce a material representing a new generation of environmentally friendly heavy metal-free stabilizers for cable grade poly(vinyl chloride) that can compete with traditional materials in terms of performance and distinctive properties. This unique additive is Oxydtron, a synthetic silicate or simply nanocement. The tests performed are rheological properties represented by a capillary rheometry analysis, limiting o