In Silico Docking of Anti Cancerous Drugs with β-Cyclodextrin polymer as a Prominent Approach to Improve the Bioavailability

Author(s): Akhlesh K. Jain*, Keerti Mishra, Suresh Thareja

Journal Name: Anti-Cancer Agents in Medicinal Chemistry
(Formerly Current Medicinal Chemistry - Anti-Cancer Agents)

Volume 21 , Issue 10 , 2021

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Graphical Abstract:


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 hydrophobic molecules.

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.

Keywords: Breast cancer, anti-cancerous drugs, β-cyclodextrin, molecular docking, docking scores, novel drug delivery systems.

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Article Details

Year: 2021
Published on: 10 June, 2021
Page: [1275 - 1283]
Pages: 9
DOI: 10.2174/1871520620666201013145725
Price: $65

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