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.
A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreThis paper investigates an effective computational method (ECM) based on the standard polynomials used to solve some nonlinear initial and boundary value problems appeared in engineering and applied sciences. Moreover, the effective computational methods in this paper were improved by suitable orthogonal base functions, especially the Chebyshev, Bernoulli, and Laguerre polynomials, to obtain novel approximate solutions for some nonlinear problems. These base functions enable the nonlinear problem to be effectively converted into a nonlinear algebraic system of equations, which are then solved using Mathematica®12. The improved effective computational methods (I-ECMs) have been implemented to solve three applications involving nonli
... Show MoreGastroesophageal reflux disease (GERD) is a prevalent clinical condition, that affects millions of individuals worldwide. Objective: To assess the level of soluble HLA-E (sHLA-E) as a biomarker in the diagnosis and immunopathogenesis of GERD patients. Methods: The case-control prospective study included 40 GERD patients who were consulted at the Gastroenterology Unit of AlKindy Teaching Hospital, as along with 40 healthy control subjects. The study period extended from January 2023 to May 2024. Blood was drawn from both groups and serum was separated to assesssHLA-E using a sandwich enzyme-linked immunosorbent assay (ELISA) kit. Results: There was a statistically significant difference in sHLA-E levels between GERD patients and healthy cont
... Show MoreThis paper aims at investigating the effect of postmodernism and technology on the social life in Don Delillo's novel The White Noise. In this novel, Don Delillo portrays the chaotic life by using modern technology which has been presented by three ways. The first way is by television as being a source of information and entertainment. The second way is by the toxic event whereas the third is by Dylar's episode and its destructive consequences. He depicts that through the atmosphere of Jack's family plus its effects on the life and thoughts of the elders and society. He proves that technology is leading humanity not to safety, but to death. He further highlights that by showing the impact of technology on the life of the main charac
... Show MoreThe synchronization of a complex network with optoelectronic feedback has been introduced theoretically, with use of 2×2 oscillators network; each oscillator considered is an optocoupler (LED coupled with photo-detector). Fixing the bias current (δ) and increasing the feedback strength (Ԑ) of each oscillator, the dynamical sequence like chaotic and periodic mixed mode oscillations has been observed. Synchronization of unidirectionally coupled of light emitting diodes network has been featured when coupling strength equal to 1.7×10-4. The transition between non-synchronization and synchronization states by means of the spatio-temporal distribution has been investigated.
Abstract The concept of quantum transition is based on the completion of a succession of time dependent (TD) perturbation theories in Quantum mechanics (QM). The kinetics of "quantum" transition, which are dictated by the coupled motions of a lightweight electrons and very massive nuclei, are inherent by nature in chemical and molecular physics, and the sequence of TD perturbation theory become unique. The first way involved adding an additional assumption into molecule quantum theory in the shape of the Franck-Condon rule, which use the isothermal approach. The author developed the second strategy, which involved injecting chaos to dampen the unique dynamically of the bonding movement of electrons and nuclei in the intermediary state of
... Show MoreDue to its association with hepatocellular carcinoma and being one of the ten most common malignancies worldwide, hepatitis C viral infection has become a severe public health concern. Therefore, establishing an accurate, reliable and sensitive diagnostic test for this infection is strongly advised. Real-time polymerase chain reaction (PCR) has been created to achieve this purpose. The current study was established to investigate the hepatitis C virus among Iraqi patients with chronic renal failure and to detect the virus immunologically by the fourth generation enzyme-linked immunosorbent assay technique and molecularly by real-time PCR. As a result, out of 50 patients with chronic renal failure undergoing dialysis, 39 patients tes
... Show MoreEnterococcus faecalis is a natural inhabitant of the human gastrointestinal tract but can become dominant and cause infections when the intestinal homeostasis is disrupted. Enterococcal bacteria are considered one of the main reasons for the failure of endodontic treatment. This study aim to isolation and identification of E.faecalis depended on phenotype and molecular method, the phenotypic patterns using traditional biochemical methods, and then diagnosed it based on the genotypes and using specialized primers for 16srRNA and D-Ala: D-Ala ligase genes using polymerase chain reaction, In order to achieve successful treatment, it is necessary to study the bacterial behavior within the root canal system together with their resistance and def
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