Abstract:
The synthesis of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)amino-4-(2,4
dichlorophenyl)thiazol-5-yl-diazenyl)phenyl is reported in this work with a detailed
structural and molecular docking study on two SARS-COV-2 proteins: 3TNT and 6LU7.
The studied compound has been synthesized by the condensation of cyanuric chloride
with aniline and characterized with various spectroscopic techniques. The experimentally obtained spectroscopic data has been compared with theoretical calculated
results achieved using high-level density functional theory (DFT) method. Stability,
nature of bonding, and reactivity of the studied compound was evaluated at DFT/
B3LYP/6-31 + (d) level of theory. Hyper-conjugative interaction persisting within the
molecules which accounts for the bio-activity of the compound was evaluated from
natural bond orbital (NBO) analysis. Adsorption, Distribution, Metabolism, Excretionand Toxicity (ADMET) properties of the experimentally synthesized compound was
studied to evaluate the pharmacological as well as in silico molecular docking against
SARS-CoV-2 receptors. The molecular docking result revealed that the investigated
compound exhibited binding affinity of −9.3 and −8.8 for protein 3TNT and 6LU7
respectively. In conclusion, protein 3TNT with the best binding affinity for the ligand is
the most suitable for treatment of SARS-CoV-2.
