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

With the study of synthesizing new organic compounds and exploring biological potency. Aryldiazenyl derivatives (2-5) were carried out by coupling of diazonium salt of 4-aminoacetophenone (1) and miscellaneous active methylene compounds such as: acetylacetone, ethyl cyanoacetate, dimedone or methyl acetoacetate. Moreover substituted 1,2,3-triazole (7-9) were synthesized by the cyclization of 1-(4-azidophenyl) ethanone (6); (which was obtained by coupling of diazonium salt (1) with sodium azid); with acetylacetone, methyl acetoacetate or methyl cyanoacetate, respectively. The structures of the prepared compounds were promoted by IR, H1NMR and UV/Visible spectra. Further, they were examined in vetro for antibacterial activity against five str

Text Clustering consists of grouping objects of similar categories. The initial centroids influence operation of the system with the potential to become trapped in local optima. The second issue pertains to the impact of a huge number of features on the determination of optimal initial centroids. The problem of dimensionality may be reduced by feature selection. Therefore, Wind Driven Optimization (WDO) was employed as Feature Selection to reduce the unimportant words from the text. In addition, the current study has integrated a novel clustering optimization technique called the WDO (Wasp Swarm Optimization) to effectively determine the most suitable initial centroids. The result showed the new meta-heuristic which is WDO was employed as t

Salmonella enteritidis one of more important as epidemiological bacteria between other salmonella types. It is very important pathologically that cause food poising and gastrointestinal tract infections. This study includes some of immunological changes that appear by ELISA test and antibiotic sensitivity test against these bacteria in mice. ELISA test results appears high immunological response happen after 3 days of inoculation, mean titration readings beginning 0.198 and the maximum mean titration after 15 days of inoculation 1.538 and begin to decrease after this time slowly to remain about 0.297 after 40 days of inoculation. An antibiotics sensitivity test result appears, this bacteria sensitive to Chloramphenicol, Ceftriaxone,

Iraqi bentonite is used as main material for preparing ceramic samples with the additions of alumina and magnesia. X-ray diffractions analyses were carried out for the raw material at room temperature. The sequence of mineral phase's transformations of the bentonite for temperatures 1000 ,1100 ,1200 and 1250 ºC reflects that it finally transformed in to mullite 39.18% and cristobalite 62.82%. Samples of different weight constituent were prepared. The effect of its constitutional change reveals through its heat treatments at 1000,1100,1200,1250and 1300ºC .The samples of additions less than 15% of alumina and magnesia could not stand up to 1300ºC while the samples of addition more than 15% are stable .That is shown by analy

        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.