In silico molecular interaction studies of chitosan polymer with aromatase inhibitor: Leads to letrozole nanoparticles for the treatment of breast cancer

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dc.contributor.authorMishra, Keerti
dc.contributor.authorVerma, Sant K.
dc.contributor.authorRatre, Pooja
dc.contributor.authorBanjare, Laxmi
dc.contributor.authorJain, Abhishek
dc.contributor.authorThareja, Suresh
dc.contributor.authorJain, Akhlesh K.
dc.date.accessioned2024-01-21T10:38:13Z
dc.date.accessioned2024-08-13T12:05:07Z
dc.date.available2024-01-21T10:38:13Z
dc.date.available2024-08-13T12:05:07Z
dc.date.issued2020-08-26T00:00:00
dc.description.abstractBackground: It takes a lot more studies to evaluate the molecular interaction of nanoparticles with the drug, their drug delivery potential and release kinetics. Thus, we have taken in silico and in vitro approaches into account for the evaluation of the drug delivery ability of the chitosan nanoparticles. Objective: The present work was aimed to study the interaction of chitosan nanoparticles with appropriate aromatase inhibitors using in silico tools. Further, synthesis and characterization of chitosan nanoparticles having optimal binding energy and affinity between drug and polymer in terms of size, encapsulation efficiency were carried out. Methods: In the current study, molecular docking was used to map the molecular interactions and estimation of binding energy involved between the nanoparticles and the drug molecules in silico. Letrozole is used as a model cytotoxic agent currently being used clinically; hence Letrozole loaded chitosan nanoparticles were formulated and characterized using photomicroscope, particle size analyzer, scanning electron microscope and fourier transform infra-red spectroscopy. Results: Letrozole had the second-highest binding affinity within the core of chitosan with MolDock (-102.470) and Re-rank (-81.084) scores. Further, it was investigated that formulated nanoparticles were having superior drug loading capacity and high encapsulation efficiency. In vitro drug release study exhibited prolonged release of the drug from chitosan nanoparticles. Conclusion: Results obtained from the in silico and in vitro studies suggest that Letrozole loaded nanoparticles are ideal for breast cancer treatment. � 2021 Bentham Science Publishers.en_US
dc.identifier.doi10.2174/1871520620666200825192652
dc.identifier.issn18715206
dc.identifier.urihttp://10.2.3.109/handle/32116/3495
dc.identifier.urlhttps://www.eurekaselect.com/185319/article
dc.language.isoen_USen_US
dc.publisherBentham Science Publishersen_US
dc.subjectAromatase inhibitorsen_US
dc.subjectBreast canceren_US
dc.subjectChitosanen_US
dc.subjectMolecular dockingen_US
dc.subjectNanoparticlesen_US
dc.subjectPolymersen_US
dc.titleIn silico molecular interaction studies of chitosan polymer with aromatase inhibitor: Leads to letrozole nanoparticles for the treatment of breast canceren_US
dc.title.journalAnti-Cancer Agents in Medicinal Chemistryen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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