Polycyclic aromatic compounds, Год журнала: 2024, Номер unknown, С. 1 - 21

Опубликована: Дек. 14, 2024

New ligand derived from hydroxy naphthaldhyde (LCAT1) was synthetized and the structure of formed Schiff base confirmed by various analytical spectroscopic methods. Elemental analysis, mass spectrometry NMR studies ligand. Theoretical calculations (DFT) were performed to study molecular structure, chemical reactivity electronic properties this This shows good agreement with experimental results obtained using infrared UV-visible spectrophotometry. The optimized has been used perform docking studies. homology modeling investigated in order check their anti-leukemia activities toward several leukemia cells. In addition, silico ADME/T employed evaluate absorption, distribution, metabolism, excretion pharmacological parameters DFT indicates that evaluated parameters, such as Mulliken charges orbitals, well MEP results, are consistent localization electrophilic nucleophilic attack sites. Furthermore, data indicate significant associated low kinetic stability accordance principle a 90% critical assessment, homological model is considered be most appropriate. indicated our molecule strong affinity for DNA forming hydrogen bonds donor's groups exhibits activity against cell lines through formation interaction receptors. showed high binding energy remarkable inhibition constants receptors 5VOM (−8.03 Kcal/mol, 1. 31 µM), 1NJS (−7.68 2.35 7JXU. synthesized similar those drugs. predicted toxicity reveals LCAT1 nontoxic, no hepatotoxicity, mutagenicity carcinogenicity.

Язык: Английский