Open AccessLead(II) Schiff Base Complexes: Design, Synthesis, Theoretical, Antibacterial and Docking Studies
Author(s) -
Anupama Sharma,
Shivendra Singh,
Har Lal Singh
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23634
Subject(s) - chemistry , schiff base , homo/lumo , docking (animal) , carbon 13 nmr , antibacterial activity , denticity , proton nmr , lead compound , computational chemistry , stereochemistry , crystallography , molecule , organic chemistry , crystal structure , bacteria , medicine , biochemistry , nursing , biology , in vitro , genetics
This study presented the bioactive lead(II) compounds of oxazine and thiazine Schiff-bases usingNMR (1H, 13C), FT-infrared spectroscopy, UV-visible, molar conductance, elemental analysis andmolecular weight. The molecular parameters e.g. bond length, bond angle, HOMO/LUMO energygap and softness/hardness was calculated by DFT-B3LYP/Lanl2dz basis set. According to the spectraldata, the Schiff-base coordinated to the lead atom in bidentate mode. A theoretical DFT computationalinvestigation was conducted to supplement the experimental data. The antibacterial activity of leadcomplexes against E. coli (–) and S. aureus (+) bacteria was determined by disc-diffusion method.Lead complexes of thiazine derivatives are more active than oxazine derivatives. In order to betterunderstand the molecular interaction and binding mode of the drugs, a molecular docking study hasbeen carried out on the protein 3q8u (NDK) from S. aureus. A docking investigation with the NDKprotein (S. aureus) revealed that compound 1h has the highest binding affinity (-8.18 Kcal/mol) amongthe eight ligands (1a-h).