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Investigation of molecular docking, biological and DFT studies of Schiff base transition metal complexes

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Title Investigation of molecular docking, biological and DFT studies of Schiff base transition metal complexes
 
Creator Sudha, A
Ali, S J Askar
 
Subject Antibacterial
Antidiabetic
Antioxidant
Computational
Docking
 
Description 1666-1675
The Schiff base ligand obtained from the reaction of 2-amino-3-hydroxypyridine, 2,4,6-trihydroxy benzaldehyde is described. Cu(II), Ni(II), Co(II), and Zn(II)complexes have been analyzed by various spectroscopic techniques like FT-IR, UV-visible, mass spectrometry and NMR. Based on spectral data octahedral geometry has been assigned to the complexes. In the present study the prepared Schiff base ligand and all the metal complexes have been synthesized and studied for their in vitro anti diabetic, antioxidant and antibacterial activities. Geometry optimization and the chemical stability and reactivity of complexes clearly understood with help of frontier molecular orbital’s (HOMO-LUMO) using B3LYP/LACVP++ basis sets based on density functional theory. Furthermore, Molecular docking study of the Schiff base ligand and their metal (II) complexes showed good binding score with human pancreatic α-amylase (PDB: 1HNY).
 
Date 2020-11-02T07:36:23Z
2020-11-02T07:36:23Z
2020-11
 
Type Article
 
Identifier 0975-0975(Online); 0376-4710(Print)
http://nopr.niscair.res.in/handle/123456789/55587
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJC-A Vol.59A(11) [November 2020]