TY - JOUR
T1 - An in silico virtual screening study for the design of norovirus inhibitors
T2 - Fragment-based molecular docking and binding free energy calculations
AU - Lundborg, Magnus
AU - Ali, Eunus
AU - Widmalm, Göran
PY - 2013
Y1 - 2013
N2 - Gastrointestinal infections caused by noroviruses may be prevented by the inhibition of their binding to histo-blood group carbohydrate antigens. A fragment-based virtual screening approach was used, employing docking followed by molecular dynamics simulations in order to enable binding free energy calculations using the linear interaction energy method. The resulting structures, composed of high-affinity fragments, can be a good starting point for lead optimizations and four molecules that pass both REOS and SYLVIA filters, which can remove known toxic features and assess the synthetic accessibility, respectively, are proposed as inhibitors.
AB - Gastrointestinal infections caused by noroviruses may be prevented by the inhibition of their binding to histo-blood group carbohydrate antigens. A fragment-based virtual screening approach was used, employing docking followed by molecular dynamics simulations in order to enable binding free energy calculations using the linear interaction energy method. The resulting structures, composed of high-affinity fragments, can be a good starting point for lead optimizations and four molecules that pass both REOS and SYLVIA filters, which can remove known toxic features and assess the synthetic accessibility, respectively, are proposed as inhibitors.
KW - Caliciviridae
KW - Carbohydrate antigen
KW - In silico screening
KW - Influenza
KW - Ro3
KW - Scoring function
UR - http://www.scopus.com/inward/record.url?scp=84885021976&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84885021976&partnerID=8YFLogxK
U2 - 10.1016/j.carres.2013.03.012
DO - 10.1016/j.carres.2013.03.012
M3 - Article
C2 - 23582100
AN - SCOPUS:84885021976
SN - 0008-6215
VL - 378
SP - 133
EP - 138
JO - Carbohydrate Research
JF - Carbohydrate Research
ER -