Background: 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.