THERMAL, X-RAY SPECTROSCOPY, MORPHOLOGICAL, DENSITY FUNCTIONAL THEORY AND MOLECULAR MODELING STUDIES ON YTTRIUM(III), GERMANIUM(IV), TUNGSTEN(VI), AND SILICON PENICILLINATE ANTIBIOTIC COMPLEXES

This manuscript elucidates the thermal stability analysis of four distinct penicillinate complexes,
comprising yttrium(III), germanium(IV), tungsten(VI), and silicon, over a temperature ranging from 25 to 800°C.
Thermal data revealed the high thermal stability nature of the decomposition steps. According to the spectroscopic
measurements, the chemical formula of penicillinate complexes were [Y(Pin)2].Cl.6H2O complex (1),
[Ge(Pin)2].2Cl.2H2O complex (2), [W(Pin)2].4Cl complex (3), and [Si(Pin)2].2Cl.2H2O complex (4). The powder
XRD pattern revealed crystalline to polycrystalline natures. The synthesized penicillinate complexes were subjected
to theoretical calculations utilizing density functional theory (DFT) calculations, employing the lanL2DZ/6-311G++
level of theory. The optimized geometry of each penicillinate complex was discerned, and a comprehensive
evaluation of various properties, including the HOMO→LUMO electronic energy gap, molecular electrostatic
potential map, and additional physical parameters, was conducted and validated against experimental findings.
Molecular docking tool was used to explore the anticancer activity of the synthesized penicillinate complexes in
comparison with penicillin potassium drug (Pin). For the computational investigation, two kinases — CSF1R (PDB
ID: 7MFC) and MEK2 (PDB ID: 1S9I) associated with breast cancer progression and estrogen-dependent breast
cancer were utilized. This comprehensive analysis provides a deeper understanding of the synthesized penicillinate
complexes and their potential application