Research Article

Synthesis of Isatin Derivatives Using Silver Nanoparticles as Green Catalyst: Study of Molecular Docking Interactions in SARS-CoV-2 3c-Like Protease and Determination of Cytotoxic Activities of the Compounds

Table 4

Molecular docking interaction of compounds 1, 2, and 3a–3n against protease of SARS-CoV-2 coronavirus in complex with isatin derivatives (PDB ID: 6LU7).

CompoundsMain protease of SARS-CoV-2 coronavirus (PDB ID: 6LU7)
Binding affinity (kcal/mol)No. of H-bondsH-bonding residues

1-6.15His41, Leu141, Cys145, His164
2-7.33Met165, Glu166, Thr190
3a-7.82Asn142, Glu166
3b-8.94Leu141, Gly143, His164, Glu166
3c-9.45Phe140, Asn142, His164, Arg188, Thr190
3d-8.72Thr190
3e-8.22Asn142, His164
3f-8.11His164
3g-7.80
3h-6.21Gly143
3i-7.23Asn142, Glu166
3j-7.81Thr26
3k-8.32Cys145, Glu166
3l-8.11His164
3m-7.20
3n-7.93Met165, Glu166, Thr190
Hydroxychloroquine-6.23Ser144, Cys145, His164