Skip to main content

Table 5 Binding parameters of the phytocompounds and the standard references with the amino acid residues at the active binding site of SARS-CoV-2 Mpro

From: Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2

Sl. No Compound ID Conventional hydrogen bonding Hydrophobic interaction Carbon-hydrogen interaction Electrostatic interaction
1 C_18 THR190, ARG188, ASN142 MET49, GLN189 GLU166
2 C_4 THR25, HIS41, CYS44, ASN142, THR26 MET49 GLY143
3 C_5 ARG188, GLN189, GLU166
4 3WL GLN189, GLN192 MET165
5 Carmofur GLN192 PRO168