عنوان مقاله :
Synthesis, crystal structure, spectroscopic, molecular docking and DFT Studies of two Schiff base ligands derived from DL-1- Phenylethylamine
پديد آورندگان :
Salehi ، Mahdi Semnan University - Department of chemistry , Kubickib ، Maciej Adam Mickiewicz University - Faculty of Chemistry , Jafari ، Mahbobeh Semnan University - Department of chemistry , Galini ، Masumeh Semnan University - Department of chemistry , soleimani ، fatemeh Semnan University - Department of chemistry
كليدواژه :
Schiff base , Docking analysis , Crystal structure , DFT study , DL , 1 phenylethylamine
چكيده فارسي :
In the present work a new Schiff base ligand was prepared by condensation of 4-hydroxy3-methoxybenzaldehyde with DL-1phenylethylamine (HL1). The product was characterized using FTIR, 1HNMR, and UVVis spectroscopy. The structure of HL1 Schiff base ligand was determined by Xray crystallography. According to this analysis, HL1 ligand is crystallized in the orthorhombic crystal structure with space group Pbca. Also, the structure and electronic properties of HL2 Schiff base ligand which was synthesized before and HL1 ligand were analyzed by using DFT calculations. The docking analysis of ligands was reported that bind to the minor and major grooves of BDNA sequence, respectively.
عنوان نشريه :
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