Table 1.

Physiochemical description of 2D structure of repurposing drug molecules and 3D structure of TAT-peptide conjugated drugs used for molecular docking analysis with SARS-CoV-2 main protease (3CLpro).

S.No	Drugs	Molecular formula	Molecular weight	Canonical SMILES IDs	2D structure of drugs	3D structure of TAT-peptide conjugated drugs
1.	Lopinavir	C37H48N4O5	628.8 g/mol	CC1 C(C( CC C1)C)OCC( O)NC(CC2 CC CC C2)C(CC(CC3 CC CC C3)NC( O)C(C(C)C)N4CCCNC4 O)O
2.	Ritonavir	C37H48N6O5S2	720.9 g/mol	CC(C)C1 NC( CS1)CN(C)C( O)NC(C(C)C)C( O)NC(CC2 CC CC C2)CC(C(CC3 CC CC C3)NC( O)OCC4 CN CS4)O
3.	Favipiravir	C5H4FN3O2	157.1 g/mol	C1 C(N C(C( O)N1)C( O)N)F
4.	Hydroxychloroquine	C18H26ClN3O	335.8 g/mol	CCN(CCCC(C)NC1 C2C CC( CC2 NC C1)Cl)CCO