Heterocyclic compounds, including pyrimidine derivatives, exhibit a broad variety of biological and pharmacological activities. In this paper, a previously synthesized novel pyrimidine molecule is proposed, and its pharmaceutical properties are investigated. Computational techniques such as the density functional theory, ADMET evaluation, and molecular docking were applied to elucidate the chemical nature, drug likeness and antibacterial function of molecule. The viewpoint of quantum chemical computations revealed that the molecule was relatively stable and has a high electrophilic nature. The contour maps of HOMO-LUMO and molecular electrostatic potential were analyzed to illustrate the charge density distributions that could be associated with the biological activity. Natural bond orbital (NBO) analysis revealed details about the interaction between donor and acceptor within the bond. Drug likeness and ADMET analysis showed that the molecule possesses the agents of safety and the effective combination therapy as pharmaceutical drug. The antimicrobial activity was investigated using molecular docking. The investigated molecule demonstrated a high affinity for binding within the active sites of antibacterial and antimalarial proteins. The high affinity of the antibacterial protein was proved by its low binding energy (−7.97 kcal/mol) and a low inhibition constant value (1.43 µM). The formation of four conventional hydrogen bonds in ligand–protein interactions confirmed the high stability of the resulting complexes. When compared to known standard drugs, the studied molecule displayed a remarkable antimalarial activity, as indicated by higher binding affinity (B.E. −5.86 kcal/mol & Ki = 50.23 M). The pre-selected molecule could be presented as a promising drug candidate for the development of novel antimicrobial agents.

This study aims to explore the characteristics of tangent hyperbolic fluid flow along a stretching sheet. The sheet has suction or injection influences and is located inside a porous medium. The research inspects the flow and heat transfer (FHT) properties, taking into account the presence of a velocity slip condition. The flow of non-Newtonian magnetohydrodynamic fluid caused by a porous stretching sheet, taking into account thermal radiation and heat generation, has a wide range of engineering applications. These applications involve chemical reactors, energy distribution, storage of solar energy, and filtration processes. Mathematically, the flow problem is expressed as a collection of nonlinear partial differential equations. To numerically solve the resulting ODEs, the finite difference approach (FDM) is successfully used. Tables and graphs are used to display the various output values related to the hyperbolic tangent fluid. Among the different output values that appear are velocity and temperature. Significant observations from the study indicate that an increase in the power-law index, slip velocity parameter, porosity parameter, and magnetic number results in a decrease in the fluid's velocity and an increase in temperature. The completed comparison analysis shows a sizable degree of agreement with the earlier investigation.

The paper examines the dynamics of asymmetric thin shell wormholes that connect two distinct spacetimes using the cut and paste technique. The focus is on analyzing the linear stability of these wormholes by considering radial perturbations and utilizing the modified generalized Chaplygin gas equation of state. The specific case of an asymmetric wormhole connecting Schwarzschild–Rindler spacetime to Schwarzschild–Rindler–de Sitter space–time is analyzed using this formalism. Our investigation uncovers the existence of both stable and unstable regions, which are contingent upon the appropriate selection of various parameters within the metric spacetime and equation of state. Additionally, we determine that stability regions exist as a consequence of the square speed of sound. By increasing the value of the cosmological constant, the stability region is expanded. Furthermore, the stability regions are augmented by the influence of Rindler parameters, while the stability regions are also affected by adjustments in the equation of state parameters, leading to their enlargement.

The growing fascination with nanofluid flow is motivated by its potential applications in a variety of industries. Therefore, the objective of this research article is to conduct a numerical simulation of the Darcy porous medium flow of Newtonian nanofluids over a vertically permeable stretched surface, considering magnetohydrodynamic mixed convection. Various attributes, such as the impacts of slip, thermal radiation, viscous dissipation, and nonuniform heat sources, are integrated to explore the behavior of the flow. The utilization of the boundary layer theory helps to describe the physical problem as a system of partial differential equations (PDEs). These derived PDEs are then converted to a system of ordinary differential equations (ODEs) through the application of suitable conversions. The outcomes are obtained using the finite difference method, and the effects of parameters on nanofluid flow are compared and visualized through both tabular and graphical representations. The outcomes have been computed and subjected to a comparative analysis with previously published research, revealing a remarkable degree of agreement and consistency. Consequently, these innovative discoveries in heat transfer could prove beneficial in addressing energy storage challenges within the contemporary technological landscape. The noteworthy main findings indicate that when the porous parameter, magnetic number, velocity slip parameter, viscosity parameter, and Brownian motion parameter are assigned higher values, there is an observable expansion in the temperature field. Due to these discoveries, we can enhance the management of temperature in diverse settings by effectively modulating the heat flow.