Table 3.

In-depth amino-acid residues interactions exhibited by the co-crystal ligand and Top-3 compounds against the target PDB-6Y2F.

S.no	Compound Code	Hydrogen bond with distances (Å)	Aromatic bond with distance (Å)	Glide score (Kcal/mol)
1	SN00293542(1st)	ASN-142 (2.62), GLY-143 (1.75), SER-144 (2.21), HIE-163 (2.09), HIE-164 (2.66), GLU-166 (2.32), THR-45 (2.77), SER-46 (2.40), GLN-189 (2.03), H20 (2.77,2.43, 2.05)	–	−14.565
2	SN00334894(2nd)	SER-46 (2.21), ASN-142 (2.22), GLY-143 (2.14), THR-24 (1.94, 2.62), HIE-164 (1.50, 1.95), H20 (1.74,2.44)	–	−13.780
3	SN00213037(3rd)	HIE-164(1.74), ASN-142 (1.65), GLY-143(2.32), CYS-145(2.20), H20 (2.40,2.08,1.93,1.63)	–	−13.322
4	Co-crystal ligand(PDB-6Y2F)	GLU-166 (1.92,2.15), HIE-163 (1.89), GLY-143 (2.06), CYS-145(2.06), PHE-140 (2.30), H20 (2.21)	THR-26 (2.37)	−7.720