Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms in addition to van der Waals interactions, stable - interaction with the aromatic ring of Tyr117 residue which is responsible for the inhibition of the catalytic activity of the enzyme. Finally because of the biological relevance of the target studied here, the present results can be of interest for the rational design of molecules potentially useful in the treatment of the Alzheimer's disease.
In this work, synthesized N4,N4`-bis(2, 3, 4 nitro benzylidene) biphenyi-4-4`-diamine(B1-B3) , was tested as an inhibitors in controlling the corrosion of carbon steel in NaCl 3.5% solution by using open circuit potential (OCP),at four different temperatures (293, 303, 313 and 323 K). Furthermore, the surface morphology was investigated using the Atomic force microscopy (AFM). The effect of using different Schiff bases and temperature was also investigated. Schiff bases was synthesized and characterized via using. Fourier Transform Infrared Spectroscopy (FT-IR)and Atomic Force Microscope (AFM) characterized . The experimental results shown that Schiff bases can consider as an excellent corrosion inhibitors for carbon steel in NaCl 3
... Show MoreThe second most commonly diagnosed cancer is colorectal cancer (CRC) is in female. The levels of progranulin, obestatin and liver enzymes including ALT, AST and ALP were measured in forty five sera in female patients suffering from CRC before chemotherapy initiation treatment as G1, G2 after first chemotherapy cycle and G3 after second chemotherapy cycle compared with thirty female as a healthy control G4. Results showed a high significant increased in progranulin concentration and a high significant decrease in obestatin in G2 than other groups. The correlation between progranulin and ALP was a significant negative (-ve) relation while obestatin with AST gave a significant positive (+ve) correlation in G. The results also showed non signif
... Show MoreThe objective of the conventional well testing technique is to evaluate well- reservoir interaction through determining the flow capacity and well potential on a short-term basis by relying on the transient pressure response methodology. The well testing analysis is a major input to the reservoir simulation model to validate the near wellbore characteristics and update the variables that are normally function of time such as skin, permeability and productivity multipliers.
Well test analysis models are normally built on analytical approaches with fundamental physical of homogenous media with line source solution. Many developments in the last decade were made to increase the resolution of transient response derivation to meet the
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The grey system model GM(1,1) is the model of the prediction of the time series and the basis of the grey theory. This research presents the methods for estimating parameters of the grey model GM(1,1) is the accumulative method (ACC), the exponential method (EXP), modified exponential method (Mod EXP) and the Particle Swarm Optimization method (PSO). These methods were compared based on the Mean square error (MSE) and the Mean Absolute percentage error (MAPE) as a basis comparator and the simulation method was adopted for the best of the four methods, The best method was obtained and then applied to real data. This data represents the consumption rate of two types of oils a he
... Show MoreWe investigate mathematical models of the Hepatitis B and C viruses in the study, considering vaccination effects into account. By utilising fractional and ordinary differential equations, we prove the existence of equilibrium and the well-posedness of the solution. We prove worldwide stability with respect to the fundamental reproduction number. Our numerical techniques highlight the biological relevance and highlight the effect of fractional derivatives on temporal behaviour. We illustrate the relationships among susceptible, immunised, and infected populations in our epidemiological model. Using comprehensive numerical simulations, we analyse the effects of fractional derivatives and highlight solution behaviours. Subsequent investigatio
... Show MoreCystic fibrosis (CF) is an autosomal recessive multisystem disease that results from mutation(s) of the cystic fibrosis transmembrane conductance regulator (
The Coronavirus Disease (COVID-19) has recently emerged as a human pathogen caused by SARS-CoV-2 virus was first reported from Wuhan, China, on 31 December 2019. Upon study, it has been used molecular docking to binding affinity between COVID-19 protease enzyme and flavonoids with evaluations based on docking scores calculated by AutoDock Vina. Results showed that naringin suppressed COVID-19 protease, as it has the highest binding value than other flavonoids including quercetin, hesperetin, garcina and naringenin. An important finding in this study is that naringin with neighboring poly hydroxyl groups can serve as inhibitors of COVID-19 protease bind to the S pocket of protein, it is shown that residues His163, Glu166, Asn142, His41and
... Show MoreCeliac disease (CD) is the most common genetically - based disease in correlation with food intolerance. The aim of this study is to measure the activity of ALT enzyme and purify enzyme from sera women with celiac disease. Alanine aminotransferase (ALT) activity has been assayed in (30) women serum samples with celiac disease, age range between (20-40) year and (30) serum of healthy women as control group, age range between (22-38) year. In the present study, the mean value of ALT activity was significantly higher in patients with celiac disease than healthy group (p<0.01). The ALT enzyme was partial purified from sera women with celiac disease by dialysis, gel filtration using Sephadex G- 50 and ion exchange chr
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