from 01.01.2022 to 01.01.2024
Yaroslavl, Yaroslavl, Russian Federation
Yaroslavl, Yaroslavl, Russian Federation
UDC 546.654
UDC 615.213
The research examines the coordination of lanthanum(III) compound with 8 oxyquinoline. The article analyses the synthesis method resulted in the formation of a yellow fine-crystalline precipitate. The structure and nature of ligand coordination with the metal ion were confirmed by physicochemical methods (electron and vibrational spectroscopy) and semi-empirical quantum chemical calculations (MOPAC//PM7). Electronic spectroscopy records a significant bathochromic shift (Δλ=72 nm). It indicates the formation of a stable complex. The research reveals the dependence of the complex stability on the pH of the medium, and identifies the its optimal pH range of 7.0–8.0. The theoretical part of the research includes quantum chemical modeling to evaluate the redistribution of electron density, and visualise the optimised geometry of the molecule. Moreover, computer analysis of biological activity and pharmacokinetic parameters (ADME-Tox) indicates the potential value of the synthesized complex as a compound with a modified and improved biological activity profile.
gabapentin, IR spectroscopy, electronic spectroscopy, lanthanum, coordination number, complex stability, PASS-online, antitumor activity.
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