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<p>Investigation of molecular docking, biological and DFT studies of Schiff base transition metal complexes</p>

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Title Statement <p>Investigation of molecular docking, biological and DFT studies of Schiff base transition metal complexes</p>
 
Added Entry - Uncontrolled Name Sudha, Aalaiyappan ; PG and Research Department of Chemistry, The New College (Autonomous), Affiliated to University of Madras, Chennai-600014, India
Askar ali, Syed jainulabideen ; PG and Research Department of Chemistry, The New College (Autonomous), Affiliated to University of Madras, Chennai-600014, India
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Uncontrolled Index Term Antibacterial, Antidiabetic, Antioxidant, Computational, Docking
 
Summary, etc. <p style="text-align: justify;">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).</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-11-05 10:09:35
 
Electronic Location and Access http://op.niscair.res.in/index.php/IJCA/article/view/31853
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 11 (2020): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note English
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/31853/465498076
http://op.niscair.res.in/index.php/IJCA/article/download/31853/465507288
http://op.niscair.res.in/index.php/IJCA/article/download/31853/465507289
 
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