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

This paper proposes a neuro-fuzzy system to model β-glucosidase activity based on the reaction’s pH level and temperature. The developed fuzzy inference system includes two input variables (pH level and temperature) and one output (enzyme activity). The multi-input fuzzy inference system was developed in two stages: first, developing a single input-single output fuzzy inference system for each input variable (pH, temperature) separately, using the robust adaptive network-based fuzzy inference system (ANFIS) approach. The neural network learning techniques were used to tune the membership functions based on previously published experimental data for β-glucosidase. Second, each input’s optimized membership functions from the ANF

Background: The synthesis and characterization of novel liquid crystalline compounds have garnered signi|cant attention due to their potential applications in biomedical sciences, including drug delivery systems, biosensing, and diagnostic tools. This study focuses on synthesizing and characterizing new thiazolothiadiazole-based liquid crystals and evaluating their mesophase properties. Methods: A series of novel compounds containing 5H-thiazolo[4,3−b][1,3,4] thiadiazole units were synthesized via multi-step chemical reactions. The synthesis involved the reaction of chloroethyl acetate with 4−hydroxybenzaldehyde to yield an aldehyde intermediate, followed by subsequent transformations using hydrazine hydrate, ethylacetoacetate, and 1,2

A computational investigation is carried out to describe the behaviour of reflected electrons upon a charged insulator sample and producing mirror effect images. A theoretical expression for the scanning electron path equation is derived concerning Rutherford scattering and some electrostatic aspects. The importance of the derived formula come from its correlation among some of the most important parameters that controls the mirror effect phenomena. These parameters, in fact, are the trapped charges, incident angle and the scanning potential which investigated by considering its influences on the incident electrons. A pervious experimental operation requirements are adopted for operating the introduced expression. However, the obtained r

In this paper, the process for finding an approximate solution of nonlinear three-dimensional (3D) Volterra type integral operator equation (N3D-VIOE) in R³ is introduced. The modelling of the majorant function (MF) with the modified Newton method (MNM) is employed to convert N3D-VIOE to the linear 3D Volterra type integral operator equation (L3D-VIOE). The method of trapezoidal rule (TR) and collocation points are utilized to determine the approximate solution of L3D-VIOE by dealing with the linear form of the algebraic system. The existence of the approximate solution and its uniqueness are proved, and illustrative examples are provided to show the accuracy and efficiency of the model.

Mathematical Subject Classificat

Discotic liquid crystal compounds were synthesized and characterized. Liquid crystalline texture of these compounds was investigated by polarized optical microscopy (POM). The Hartree-Fock approximation (HF) was used to calculate theoretical molecular parameters for synthesized compounds such as optimization, hardness, EHOMO, ELUMO, and energy gap using the Gaussian 09W program.

This work is focused on studying the effect of liquid layer level (height above a target material) on zinc oxide nanoparticles (ZnO and ZnO₂) production using liquid-phase pulsed laser ablation (LP-PLA) technique. A plate of Zn metal inside different heights of an aqueous environment of cetyl trimethyl ammonium bromide (CTAB) with molarity (10^-3 M) was irradiated with femtosecond pulses. The effect of liquid layer height on the optical properties and structure of ZnO was studied and characterized through UV-visible absorption test at three peaks at 213 nm, 216 nm and 218 nm for three liquid heights 4, 6 and 8 mm respectively. The obtained results of UV–visible spectra test show a blue shift accomp

The extraction of Basil oil from Iraqi Ocimum basillicum leaves using n-hexane and petroleum ether as organic solvents were studied and compared. The concentration of oil has been determined in a variety of extraction temperatures and agitation speed. The solvent to solid ratio effect has been studied in order to evaluate the concentration of Ocimum basillicum oil. The optimum experimental conditions for the oil extraction were established as follows: n-hexane as organic solvent, 60 °C extraction temperature, 300 rpm agitation speed and 40:1mL:g amount of solvent to solid ratio.