The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

        The experimental and theoretical methods were studied for inhibition of the corrosion titanium in HCl by using neomycin sulfate drug. The results of neomycin sulfate drug had good corrosion protection for titanium in hydrochloric acid and the inhibition efficiency (%IE) increasing with increasing concentration of drug because the neomycin sulfate drug had adsorption from acid solution on surface of titanium metal. The program of hyperchem-8.07 was used for theoretical study of the drug by molecular mechanics and semi-empirical calculations. Quantum chemical was studied drug absorption and electron transferred from the drug to the Titanium metal, also inhibition potentials of drug attachment with the (LUMO-HOMO) energy gap,

By unusual method for separating two isomers of a substituted nitro-coumarin using a soxhlet extractor and in controlling temperature to get a selective nitration reaction, several new Schiff base coumarins were synthesized from nitro coumarins as starting material, which were reduced by Fe in glacial acetic acid to produce corresponding amino coumarin derivatives. Then the latter was reacted with different aromatic aldehydes to produce the desired Schiff bases derivatives. After characterization by Fourier transform infrared (FT-IR), Proton nuclear magnetic resonance (1HNMR) and Carbon-13 nuclear magnetic resonance (C-NMR), all these compounds were evaluated as potential Antimicrobial and Antioxidant Agents.

A comparative study was done on the adsorption of methyl orange dye (MO) using non-activated and activated corn leaves with hydrochloric acid as an adsorbent material. Scanning electron microscopy (SEM) and Fourier Transform Infrared spectroscopy (FTIR) were utilized to specify the properties of adsorbent material. The effect of several variables (pH, initial dye concentration, temperature, amount of adsorbent and contact time) on the removal efficiency was studied and the results indicated that the adsorption efficiency increases with the increase in the concentration of dye, adsorbent dosage and contact time, while inversely proportional to the increase in pH and temperature for both the treated and untreated corn leav

Water pollution as a result of contamination with dye-contaminating effluents is a severe issue for water reservoirs, which instigated the study of biodegradation of Reactive Red 195 and Reactive Blue dyes by E. coli and Bacillus sp. The effects of occupation time, solution pH, initial dyes concentrations, biomass loading, and temperature were investigated via batch-system experiments by using the Design of Experiment (DOE) for 2 levels and 5 factors response surface methodology (RSM). The operational conditions used for these factors were optimized using quadratic techniques by reducing the number of experiments. The results revealed that the two types of bacteria had a powerful effect on biodegradable dyes. The regression analysis reveale

Background: Acute urinary tract infection is a common bacterial infection causing illness in infants and children. At age of seven, 8% of girls and 2% of boys will have at least one episode. Although drinking water and using home remedies are known to help to flush away bacteria and keeps them from sticking to the bladder wall, researches to test the efficacy and safety of hydrochlorothiazide's diuretic effect as adjuvant to the antibiotics in pediatric age groups are lacking, and so this research was to address this subject.

Objectives: To assess the effectiveness   and  the safety of hydrochlorothiazide as adjuvant therapy to the antibiotics in treating acute urinary tract infect

       Diesel generators are used in various locations throughout Baghdad city, central Iraq, when the public electricity  power is in outage. The main purpose of the current research is to investigate possible changes in certain biochemical parameters in the blood of operators of diesel generators in different locations Baghdad city, at both Rusafa and Karkh sides. The workers were divided according to the number of working years.

       Serum urea, creatinine, alkaline phosphatase (AlP), aspartate aminotransferase (AST), alanine aminotransferase (ALT), albumin, total serum bilirubin (TSB), and glomerular filtration rate (GFR) were analyzed in samples from forty wo

6-Amino-4-(4-hydroxyphenyl)-5-cyano-3-methyl-1-phenyl-1, 4-dihydropyrano [2,3-c] pyrazole (compound 2) was prepared by condensation of 2-(4-hydroxylbenzylidine) malononitrile (compound 1) [which was prepared by Knoevenagel condensation of malononitrile with 4-hydroxy benzaldehyde ] with 3-methyl-1-phenyl-2-pyrazolin-5-one. Reactions of compound 2 with different reagents formic acid, formamide, and ammonium thiocyanate under microwave irradiation leads to the synthesis of 4-(4-hydroxyphenyl)- 3-methyl-1-phenyl-4,6-dihydro- pyrazolo [3', 4':5,6] pyrano [2,3-d] pyrimidine-5-one (compound 3), 4-(4-hydroxyphenyl)- 3-methyl-1-phenyl-4, 6-dihydro- pyrazolo [3', 4':5,6]pyrano[2,3-d]pyrimidine-5-imine (compound 4) and N-[4-(4-hydroxyphenyl)- 3-me

      The current work involves synthesis of 6-amino-4-(4-hydroxyl-3-methoxyphenyl)-3-methyl-1-phenyl-1,4- dihydropyrano[2,3-c]pyrazole-5-carbonitrile (2) by condensation of 2-(4-hydroxyl-3-methoxybenzylidine) malononitrile (1) with 3-methyl-1-phenyl-2-pyrazolin-5-one. The product 2 was then reacted with various aldehydes to form a series of Schiff base derivatives 3a-h. The reaction of the chosen Schiff base derivatives (3a and 3b) with mercaptoacetic acid gave thiazolidinone derivatives (4a and 4b). The structures of prepared compounds were confirmed using FT-IR, ¹H NMR, and ¹³