Table 2 Molecular docking scores and amino acid residue interactions for LY3000328, asiaticoside A and asiatic acid
From: In-silico and in-vitro screening of Asiatic acid and Asiaticoside A against Cathepsin S enzyme
S/N | Ligand | Docking score (Kcal/mol) | Amino acid residue interaction/Type interaction |
|---|---|---|---|
1 | CatS Inhibitor LY3000328 | −7.25988 | N28 - GLY 69 /H-donor N29 -ASN 163 / H-donor O31- GLY 69/ H-acceptor F35-LYS 64/ H-acceptor N27-GLU115/ ionic |
2 | Asiaticoside A (Madecassoside) | −7.08466 | O13-GLY 69/ H-donor O16-CYS 25/ H-donor C61-ASN 163/ H-donor O18-GLY 23/ H-acceptor |
3 | Asiatic Acid | −4.147913 | O1-MET 71/ H-donor O3-MET 71/ H-donor |