Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies.
In this study, an attempt was made to explore a possible correlation between different docking scoring functions (Glide InducedFit docking score and GOLD's GoldScore and ChemScore) and binding energy values of a set of renin inhibitors, using linear regression model. The renin inhibitors under study are characterized by known bound to the receptor crystal structures possessing a great variety of pharmacophore groups and a wide range of IC₅₀ values. Linear regression models were derived to relate the docking scoring function and pIC₅₀ values of renin inhibitors under study. The developed derived models are seeking to be helpful for the rational design of new, more potent renin inhibitors.
Politi
Aggeliki
A
University of Athens, Department of Chemistry, Zographou 15771, Athens, Greece.
Durdagi
Serdar
S
Moutevelis-Minakakis
Panagiota
P
Kokotos
George
G
Mavromoustakos
Thomas
T
D001665:Binding Sites; D003198:Computer Simulation; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D011487:Protein Conformation; D000092502:Renin Inhibitors
D000092502:Renin Inhibitors