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 antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.
Phenoxathiin was prepared by the reaction of diphenyl ether with sulfur in the presence of anhydrous aluminum chloride. This work comprised the synthesis of new phenoxathiin derivatives containing heterocyclic moieties. These heterocyclic compounds were synthesized in three groups. The first group was made up of 2-(oxoalken-1-yl) phenoxathiin derivatives (3a-3j) obtained from the reaction of 2-acetylphenoxathiin with different aromatic aldehyde in the presence of sodium hydroxide. The other two groups involved compounds produced from the reaction of (3a-3j) with hydrazine hydrate in acetic acid to get 2-(1-acetyl pyrazolin-3-yl) phenoxathiin derivatives (4a-4j), and phenyl hydrazine in the presence of piperidine to afford 2-(1-phenyl pyrazo
... Show MoreOpportunistic fungal infections due to the immune- compromised status of renal transplant patients are related to high rates of morbidity and mortality regardless of their minor incidence. Delayed in identification of invasive fungal infections (IFIs), will lead to delayed treatment and results in high mortality in those populations. The study aimed to assess the frequency of invasive fungal infection in kidney transplant recipients by conventional and molecular methods. This study included 100 kidney transplant recipients (KTR) (75 males, and 25 females), collected from the Centre of Kidney Diseases and Transplantation in the Medical City of Baghdad. Blood samples were collected during the period from June 2018 to April 2019. Twent
... Show MoreM D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0
Phenotypic And genotypic characteristics of Salmonella enterica serotype Typhi have been determined for 29 isolates, from Baghdad in 2007. Conventional typing methods were performed by biochemical tests, and antimicrobial susceptibility test. Molecular typing performed by analysis plasmid DNA beside using the Random Amplified Polymorphic DNA (RAPD-PCR). For the latter, two universal primers that have selected for the high discriminatory power were used for RAPD analysis. All isolates were belong one biotype according to the differention by their ability to decarboxylat lysine, 29(100%) were lysine (+). All the isolates were susceptible to the Antibiotics used. However, all the strains free of plasmids. RAPD was capable of grouping the strai
... Show MoreThe purpose of this study is to determine the useful of Schiff bases derivatives containing (oxazepine, tetrazole) rings with biological activity which can be used as drug and antimicrobial, the present work is started from [Binary (2,5(4,'4-diaminophenyl) – 1,3,4 – oxadiazole]. A variety of Schiff bases and heterocyclic (oxazepine, tetrazole) have been synthesis, and confirm that structures by physical properties , FTIR , 1H-NMR, 13C-NMR, elemental analysis, [Microbial study against three type of bacteria (staphylococcus aurea and klebsiella pneumonia) and (Canadida albncans) fungi].All analyzation performed in center of consulatation University of Jordan.
Background: Type 2 diabetes mellitus is a condition characterized by an elevation of oxidative stress, which has been implicated in diabetic progression and its vascular complications. Aim: Assessing the impact of gliclazide modified release (MR) versus glimepiride on oxidative stress markers, glycemic indices, lipid profile, and estimated glomerular filtration rate in uncontrolled type 2 diabetic patients on metformin monotherapy. Methods: This was an observational comparative study conducted in Thi-Qar specialized diabetic, endocrine, and metabolism center. Sixty-six patients were randomized into two groups based on the addition of the sulfonylureas (SUs). Group 1 (33 patients) was on gliclazide MR, whereas Group 2 (33 patients)
... Show MoreDBN Rashid, Asian Quarterly: An International Journal of Contemporary Issue, 2018
Vanadium dioxide nanofilms are one of the most essential materials in electronic applications like smart windows. Therefore, studying and understanding the optical properties of such films is crucial to modify the parameters that control these properties. To this end, this work focuses on investigating the opacity as a function of the energy directed at the nanofilms with different thicknesses (1–100) nm. Effective mediator theories (EMTs), which are considered as the application of Bruggeman’s formalism and the Looyenga mixing rule, have been used to estimate the dielectric constant of VO2 nanofilms. The results show different opacity behaviors at different w
Vanadium dioxide nanofilms are one of the most essential materials in electronic applications like smart windows. Therefore, studying and understanding the optical properties of such films is crucial to modify the parameters that control these properties. To this end, this work focuses on investigating the opacity as a function of the energy directed at the nanofilms with different thicknesses (1–100) nm. Effective mediator theories (EMTs), which are considered as the application of Bruggeman’s formalism and the Looyenga mixing rule, have been used to estimate the dielectric constant of VO2 nanofilms. The results show different opacity behaviors at different w