Record Details

Synthesis, characterization, theoretical study and molecular docking studies of some new cobalt(II), chromium(II) and nickel (II) complexes

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Synthesis, characterization, theoretical study and molecular docking studies of some new cobalt(II), chromium(II) and nickel (II) complexes
 
Creator Kumar, Sunil
Choudhary, Mukesh
 
Subject Transition metal complexes
SARS-CoV-2
molecular docking simulation
DFT calculations
 
Description 780-793
Three transition metal complexes with general formula [M(L)2] (Co = (1), Cr = (2) and Ni = (3)), were synthesized by
treating CoCl2/CrCl3.6H2O/NiCl2.6H2O with an ONS-donor Schiff base ligand (HL) derived from the condensation of 3,5-
Diiodosalicylaldehyde and 4,4-Dimethyl-3-thiosemicarbazide. The geometry around the centre metal ions was octahedral as
revealed by the data collection from spectroscopic studies. The newly synthesized compounds were fully characterized by
various physicochemical and spectroscopic methods. DFT calculations were performed on the compounds to get a structureproperty
relationship. Some global reactivity descriptors like chemical potential (μ), electronegativity (χ), hardness (η) and
electrophilicity index (ω) were also evaluated using DFT method. The ADMET prediction analyses have been explored.
Molecular dynamics simulations were also studied. Besides this, to find a potential inhibitor for anti-SARS-CoV-2, metal
complexes are also assessed through molecular docking and 3-D visualizations of intermolecular interactions against main
protease (Mpro) of SARS-CoV-2 (PDB ID: 7JKV). The molecular docking calculations of the complex (1) into the main
protease of SARS-CoV-2 virus (PDB ID: 7JKV) revealed the binding energy of –7.2 kcal/mol with an inhibition constant of
2.529 μM at inhibition binding site of receptor protein. Complex (2) with SARS-CoV-2 resulted in the binding energy of –
7.8 kcal/mol and the inhibition constant of 5.231 μM. Similarly, complex (3) with SARS-CoV-2 (PDB ID: 7JKV) exhibited
the binding energy and the inhibition constant of –7.5 kcal/mol and 3.585 μM respectively at inhibition binding site of
receptor protein. Overall, in silico studies explored the potential role of metal complexes, which would offer new drug
candidates against SARS-CoV-2.
 
Date 2022-07-15T10:50:37Z
2022-07-15T10:50:37Z
2022-07
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60105
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.61(07) [July 2022]