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synthesis, crystal structure, spectroscopic, molecular docking and dft studies of two schiff base ligands derived from dl-1- phenylethylamine
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نویسنده
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salehi mahdi ,kubickib maciej ,jafari mahbobeh ,galini masumeh ,soleimani fatemeh
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منبع
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شيمي كاربردي روز - 2019 - دوره : 13 - شماره : 49 - صفحه:103 -116
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چکیده
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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.
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کلیدواژه
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schiff base ,docking analysis ,crystal structure ,dft study ,dl-1 phenylethylamine
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آدرس
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semnan university, department of chemistry, lran, adam mickiewicz university, faculty of chemistry, poland, semnan university, department of chemistry, lran, semnan university, department of chemistry, lran, semnan university, department of chemistry, lran
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Synthesis, crystal structure, spectroscopic, molecular docking and DFT Studies of two Schiff base ligands derived from DL1 Phenylethylamine
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Authors
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Salehi Mahdi ,Kubickib Maciej ,Jafari Mahbobeh ,Galini Masumeh
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Abstract
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In the present work a new Schiff base ligand was prepared by condensation of 4hydroxy3methoxybenzaldehyde with DL1phenylethylamine (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.
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Keywords
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Schiff base ,Docking analysis ,Crystal structure ,DFT study ,DL1 phenylethylamine
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