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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

From: Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology

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