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. 2022 Mar 24;13:877576. doi: 10.3389/fphar.2022.877576

TABLE 1.

Binding affinities derived from docking analysis.

Compound Glide g-score (Kcal/mol) Glide e-model CID (PubChem) Structure
L-Histidine −6.92 −60.042 6274 graphic file with name fphar-13-877576-fx1.jpg
Alliin −6.99 −72.237 87310 graphic file with name fphar-13-877576-fx2.jpg
S-allyl-cysteine −4.722 −44.606 9793905 graphic file with name fphar-13-877576-fx3.jpg
Allicin −3.766 −33.58 65036 graphic file with name fphar-13-877576-fx4.jpg
Diallyl sulfide −1.116 −17.232 11617 graphic file with name fphar-13-877576-fx5.jpg
Diallyl disulfide −2.066 −23.489 16590 graphic file with name fphar-13-877576-fx6.jpg
Diallyl trisulfide 0.041 −23.896 16315 graphic file with name fphar-13-877576-fx7.jpg

For each compound, the best pose has been identified by the lowest Glide e-model value (from Maestro suite); then, the binding affinities of the selected pose are expressed as Glide g-score (Kcal/mol). In the last column, the CID (compound identifier) was from PubChem database (https://pubchem.ncbi.nlm.nih.gov/).