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.
Nanocomposite films of polymethylmethacrylate PMMA with Sn0.75Fe0.25S2 nanoparticles (NPs) were fabricated by both thermolysis and casting techniques. Changes in PMMA/Sn0.75Fe0.25S2 nanocomposite (NCP) due to gamma irradiation have been measured. XRD results indicate that the gamma doses of 10–80 kGy cause intermolecular crosslinking that reduces the ordered portion in the NPs. Bonding between the NPs and the host PMMA was confirmed by FTIR. TGA results indicate an enhancement in thermal stability in the NCP films irradiated with doses 20–80 kGy. The optical band gap was reduced from 3.23 to 2.47 eV upon gamma irradiation up to 80 kGy due bonding between the NPs and PMMA which enhanced the amorphous part of the NPs. Finally, the color variation between the blank and irradiated films (ΔE) was determined. Color changes immensely when the PMMA/Sn0.75Fe0.25S2 NCP films are gamma irradiated. Values of ΔE were as much as 31.6 which is an acceptable match in commercial reproduction on printing presses.
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