Table 3 Putative inhibitors of SAM binding site of 2′-O-MTase, along with their structures, docking scores from four docking software packages, and primary targets
Compound | Structure | Docking score | Primary target | |||
|---|---|---|---|---|---|---|
Surflex | PLANTS | Vina | Auto Dock | |||
SAM |
| 10.7 | −109.03 | −7.5 | −7.34 | Glycine N-methyltransferase |
aza-S-adenosyl-L-methionine |
| 9.3 | −104.34 | −8.9 | −8.67 | Glycine N-methyltransferase |
Sinefungin |
| 8.5 | −103.68 | −7.9 | −9.59 | Glycine N-methyltransferase |
A9145C |
| 7.0 | −82.20 | −6.3 | −11.09 | Glycine N-methyltransferase |
Maraviroc |
| 8.1 | −98.7 | −8.3 | −10.94 | C-C chemokine receptor type 5 |
Abacavir |
| 7.2 | −73.9 | −6.8 | −6.27 | nucleoside analog reverse transcriptase inhibitor |
Telbivudine |
| 5.7 | −74.4 | −6.4 | −5.77 | Protein P |
Cidofovir |
| 6.7 | −78.3 | −7.2 | −5.57 | DNA polymerase catalytic subunit |
