Skip to main content

Table 2 GOLD Fitness score and Protein-Ligand Interactions of Protein ID: 1HWK with HMGR Inhibitors

From: Potential natural inhibitors of xanthine oxidase and HMG-CoA reductase in cholesterol regulation: in silico analysis

Compounds Reported IC50 value (μM) GOLD Score H-Bond Interaction Residues Bond Length (Å) Other Interacting Residues
Ganomycin I (9) 12.3 ± 1.7 59.61 Arg A590 Pi-cation interaction with Arg A590
n-octadecanyl-O-α-D-glucopyranosyl(6′ → 1″)-O-α-D-glucopyranoside (10) 0.164 52.69 Lys A691
Gly B560
Lys B735
Arg A590
Asp A690
3.1
2.8
3.2
2.9
1.7/3.3
No any extra interaction
Ganoleucoin K (11) 10.7 ± 2.9 43.91 Asn A658
Val A805
2.5
2.4
No any extra interaction
Ganoleucoin Z (12) 8.68 ± 0.96 43.41 Lys A691
Asp A690
Arg A590
Lys B735
Leu B857
2.8
2.10/ 3.30
2.7
3.1
2.2
No any extra interaction
Ganoleucoin Y (13) 9.72 ± 0.91 30.85 Asn A658
Ser A661
2.6
2.3
No any extra interaction
Ganoleucoin T (14) 10.3 ± 1.78 29.15 Asp A690
Gly B560
Thr B558
1.3
3.2
2.2
No any extra interaction
Ganoderic acid DM (15) 9.5 ± 1.5 18.89 Arg A590
Asn B755
2.7
3.0
No any extra interaction
Ganoderic acid η (16) 29.8 ± 1.5 12.13 Arg A590
Lys A692
Lys B735
2.5
2.9
2.8
No any extra interaction