In silico docking of anti cancerous drugs with ?-cyclodextrin polymer as a prominent approach to improve the bioavailability

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dc.contributor.authorJain, Akhlesh K.
dc.contributor.authorMishra, Keerti
dc.contributor.authorThareja, Suresh
dc.date.accessioned2024-01-21T10:38:13Z
dc.date.accessioned2024-08-13T12:05:08Z
dc.date.available2024-01-21T10:38:13Z
dc.date.available2024-08-13T12:05:08Z
dc.date.issued2020-10-14T00:00:00
dc.description.abstractBackground: ?-Cyclodextrin, a cyclic oligosaccharides having 7 macrocyclic rings of glucose subunits usually linked together by ?-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 ?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 ?-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 ?-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. � 2021 Bentham Science Publishers.en_US
dc.identifier.doi10.2174/1871520620666201013145725
dc.identifier.issn18715206
dc.identifier.urihttp://10.2.3.109/handle/32116/3498
dc.identifier.urlhttps://www.eurekaselect.com/186827/article
dc.language.isoen_USen_US
dc.publisherBentham Science Publishersen_US
dc.subjectAnti-cancerous drugsen_US
dc.subjectBreast canceren_US
dc.subjectDocking scoresen_US
dc.subjectMolecular dockingen_US
dc.subjectNovel drug delivery systemsen_US
dc.subject?-cyclodextrinen_US
dc.titleIn silico docking of anti cancerous drugs with ?-cyclodextrin polymer as a prominent approach to improve the bioavailabilityen_US
dc.title.journalAnti-Cancer Agents in Medicinal Chemistryen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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