Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine
Journal of Molecular Structure(2023)
摘要
•Microwave irradiation was used to synthesize 1,2-bis(4-methoxybenzylidene)hydrazine.•The B4MbH molecule was characterized by FT-IR, 1H NMR, and 13C NMR spectroscopy.•The structure of B4MbH was determined using X-ray diffraction crystallography.•The HS, DFT and topology (AIM, ELF and LOL) analyses were investigated.•The molecular docking and in silico ADMET characteristics are discussed.
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关键词
Microwave irradiation,NCI-RDG,ELF-LOL,Anti-tumour,Anti-Alzheimer,In silico ADMET
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