Background: β-Cyclodextrin, a cyclic oligosaccharides having 7 macrocyclic rings of glucose
subunits usually linked together by α-1,4 glycosidic bond, bears characteristic chemical structure, with an
exterior portion as hydrophilic to impart water solubility and interior cavity as hydrophobic, for hosting the
Objective: In the present work binding affinities and interactions between various anti-cancerous drugs and β-
cyclodextrin using molecular docking simulations was examined for the bioavailability enhancement of
cytotoxic drugs through improved solubility for the treatment of breast cancer.
Methods: Molegro Virtual Docker, an integrated software was used for the prediction and estimation of
interaction between β-cyclodextrin and anti cancerous drugs.
Results: Out of tested anti cancerous drug, Olaparib having pyridopyridazione scaffold possess highest
MolDock (-130.045) and Re-ranks score (-100.717), ensuring strong binding affinity. However, 5-Fluoro Uracil
exhibited the lowest MolDock score (-61.0045), indicating weak or no binding affinity, while few drugs showed
no H-bond interaction with the β-cyclodextrin.
Conclusion: The binding conformations of anti cancerous drugs obtained from the present study can be selected
for the development of improved formulation having superior solubility which will lead to attain better pharmacological
profile with negligible toxicity.