Evidence-Based Complementary and Alternative Medicine

Research Article

Acetylshikonin, a Novel AChE Inhibitor, Inhibits Apoptosis via Upregulation of Heme Oxygenase-1 Expression in SH-SY5Y Cells

Table 1

Summary of ranking list of molecular docking screen.
Chemical nameBinding affinityBinding residues (H-bond)Binding residues (π-π)
Huperzine A−10.4Ser125, 203Trp86, Tyr337
Galantamine−8.4Trp86, Tyr337, 124Trp86, Tyr337
Tacrine−8.4Tyr337Trp86
Emodin−8Tyr133, 337, Glu202Trp86
Aloe-emodin−8.2Trp86, Ser125Tyr337
Chrysophanol−8 Trp86
Rhein−7.4Asp74, Tyr337Trp86
Xanthotoxin−8.5Ser125Trp86, Tyr337
Phellopterin−8.5Tyr337, 124, Ser125Trp86
Alloisoimperatorin−9.4Tyr133, Asn87, Ser125Trp86
Imperatorin−8.2Tyr337, 341, 124, Asp74Trp86
Shikonin−9.2Glu202, Tyr337Trp86
Acetylshikonin −8.6Ser203, Gly121, 122, 126Trp86, Tyr124
Isovalerylshikonin−8.1Gly120, 126, Tyr337, Ser203Trp86
β,β-Dimethylacrylshikonin−8.5Tyr337, Ser203, Gly120, 121, 122Trp86