CHEN Shao-jun, CUI Ming-chao, CHEN Hong-jiang. Virtual Screening of Active Components from Salviae Miltiorrhizae Radix et Rhizoma for Endothelin Converting Enzyme[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(14): 48-51.
DOI:
CHEN Shao-jun, CUI Ming-chao, CHEN Hong-jiang. Virtual Screening of Active Components from Salviae Miltiorrhizae Radix et Rhizoma for Endothelin Converting Enzyme[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(14): 48-51. DOI: 10.13422/j.cnki.syfjx.2014140048.
Virtual Screening of Active Components from Salviae Miltiorrhizae Radix et Rhizoma for Endothelin Converting Enzyme
Objective: To screen active components from Salviae Miltiorrhizae Radix et Rhizoma which acted on endothelin converting enzyme(ECE-1) by virtual technology. Method: Taking active ingredients in Salviae Miltiorrhizae Radix et Rhizoma from traditional Chinese medicine dadabase@Taiwan as ligands
ECE-1 was chosen as protein receptor for calculation.Iscreen web server was used as virtual screening tool to select small molecule components in Salviae Miltiorrhizae Radix et Rhizoma
which was docked well with ECE-1
binding mode between ECE-1 and small molecule components in Salviae Miltiorrhizae Radix et Rhizoma was discussed
molecular docking analysis of its complex was disposed of Pymol. Result: There was one literature about tanshinone ⅡA acted on ECE-1.In total 150 small molecule ingredients
there was high score between salvianolic acid D
rosmarinic acid and salvianic acid C matching ECE-1
scores were -85.233
-84.195 and -82.445
respectively.Salvianolic acid D docked with Val565
Asn566
Ala567
His607
Glu667 and Arg738 in ECE-1 protein by hydrogen bond;rosmarinic acid connected with Arg145
Val565
Glu608
Asp730 and Arg738 by hydrogen bond;salvianic acid C docked with Val565
Asn566
Ala567
His607
Glu667 and Arg738 by hydrogen bond. Conclusion: Salvianolic acid D
rosmarinic acid and salvianic acid C in Salviae Miltiorrhizae Radix et Rhizoma may be active components to ECE-1.