Cyclodextrin KnowledgeBase a web-based service managing CD-ligand complexation data.
Cyclodextrins are cyclic oligosaccharides that are able to form water-soluble inclusion complexes with small molecules. Because of their complexing ability, they are widely applied in food, pharmaceutical and chemical industries. In this paper we describe the development of a free web-service, Cyclodextrin KnowledgeBase: ( http://www.cyclodextrin.net ). The database contains four modules: the Publication, Interaction, Chirality and Analysis Modules. In the Publication Module, almost 50,000 publication details are collected that can be retrieved by text search. In the Interaction and Chirality Modules relevant literature data on cyclodextrin complexation and chiral recognition are collected that can be retrieved by both text and structural searches. Moreover, in the Analysis Module, the geometries of small molecule-cyclodextrin complexes can be predicted using molecular docking tools in order to explore the structures and interaction energies of the inclusion complexes. Complex geometry prediction is made possible by the built-in database of 95 cyclodextrin derivatives, where the 3D structures as well as the partial charges are calculated and stored for further utilization. The use of the database is demonstrated by several examples.
Virtua Drug Research and Development Ltd., Csalogany u. 4/C, 1015 Budapest, Hungary.
Eszter
E
Hazai
Istvan
I
Hazai
Laszlo
L
Demko
Sandor
S
Kovacs
David
D
Malik
Peter
P
Akli
Peter
P
Hari
Julianna
J
Szeman
Eva
E
Fenyvesi
Edina
E
Benes
Lajos
L
Szente
Zsolt
Z
Bikadi
D000818:Animals; D017076:Computer-Aided Design; D003505:Cyclodextrins / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D051188:Knowledge Bases; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular
D003505:Cyclodextrins; D008024:Ligands