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Design and development of salen-type Schiff bases as potential antivirus agents: Experimental and theoretical approach

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Title Design and development of salen-type Schiff bases as potential antivirus agents: Experimental and theoretical approach
 
Creator Kumar, Sunil
Choudhary, Mukesh
 
Subject Salen-type compounds
SARS-CoV-2
HIV virus
DNA polymerase
Molecular docking
 
Description 472-497
Five new salen-type Schiff base compounds (LH2-L4H2) have been designed and synthesized and their interaction with
SARS-CoV-2, HIV virus and DNA polymerase IV have been studied by in silico approaches. The newly synthesized salentype
Schiff base ligands have been derived from the condensation of substituted salicylaldehydes and ethylenediamine in
MeOH. 1H and 13C NMR, FT-IR and UV-Vis spectral techniques have been applied in order to confirm the structural
elucidation of the desired products. The crystal structure of the compound LH2 is determined by the single crystal X-ray
diffraction. Density functional theory (DFT) calculations have been employed to evaluate the optimized electronic structure,
HOMO-LUMO, energy gap, and global parameters. Extensive classical molecular dynamics simulations have been
performed to investigate the consequences of docking of the synthesized ligand, LH2 on a protein moiety (PDB id: 7O46).
Molecular docking studies have been performed on compounds (LH2-L4H2) to predict the binding mode and interactions
between the ligands and the main protease of the SARS-CoV-2 (PDB ID: 7O46) for COVID-19 and HIV virus (PDB ID:
1UUI). The molecular docking results show that compounds (LH2-L4H2) with SARS-CoV-2 and HIV virus exhibit good
binding affinity at binding site of receptor protein. As potential drug candidates, Swiss-ADME and target predictions
(pharmacokinetics and drug-likeness prediction) analyses have also been studied and the results are compared with
Chloroquine (CQ) and Hydroxychloroquine (HCQ) as anti-SARS-CoV-2 drugs. Salen-type ligands have also been docked
into the DNA polymerase IV (PDB ID: 5YUX) for surface binding and intercalation. Overall, the present study offers the
therapeutic potential for a series of compounds (LH2-L4H2) for biomedical applications with reference to coronavirus
(SARS-CoV-2) and HIV virus.
 
Date 2023-05-18T05:21:52Z
2023-05-18T05:21:52Z
2023-05
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/61926
https://doi.org/10.56042/ijc.v62i5.1426
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.62(05) [May 2023]