Synthesis and
docking studies of some novel heterocyclic moieties acting as superior inhibitors
Sujatha G., Pazhanisamy T., Suresh M. and Ramanathan P.
Res. J. Chem. Environ.; Vol. 28(8); 16-22;
doi: https://doi.org/10.25303/288rjce016022; (2024)
Abstract
We created new xanthene derivatives in this study for the traditional approach and
the derivatives validity is supported by mass spectral, NMR and infrared imaging
methods. In the current situation, the virus has been affecting a large number of
people worldwide for the last two years. Docking studies were conducted to explore
the potential binding mechanism of the target compounds and xanthene derivatives
were used in the prediction of molecular docking for novel compounds. The lowest
binding energies, which were verified by protein binding to the compounds, were
-5.43, -5.57, -6.25, -5.99 and -5.47 kcal/mol, appropriate binding confirmation
for the docking validates the hydrogen bonding interactions. Compound 3 molecular
researches revealed that the three main interactions involving this ligands attachment
to the SARS-CoV-2 acceptor are the presence of hydrogen bonds, hydrophobic contacts
and moderate polar interactions.
The docked compound 3 two-dimensional interaction diagram showed that hydrophobic
residues like CYSA:42 and HISA:101 surround the ligand. This observation led to
the conclusion that the binding process involves both de-solvation effects and hydrophobic
contacts. Moreover, the target ligand 3 surface is surrounded by hydrophilic residues
such as THRA:41, GLYA:40, PROA:10, ASPA:39, SERA:8 and LEUA:37. Compound 3 (para-methoxy
substituted) among the synthesised compounds 1-6 exhibited a good docking score
of -6.25 and binding energy of -4.60 kcal/mol. Compound 3 appears to have superior
ligand-protein interactions while the remaining moieties show only moderate activity
in docking tests.
