Computational Simulations as Preformulation Perspective for the Delivery of NSAIDs Using β-Cyclodextrin
Dinesh Kumar Mishra,
Cyclodextrins are capable to configure as a host-guest complexes in the company of hydrophobic molecules
due to their emblematic nature imparted by their structural arrangement. The aim of present study is based on the application
of in-silico tool for the selection of NSAID to develop novel drug delivery systems using β-Cyclodextrin. An understanding
of the structural and binding properties of cyclodextrin with NSAIDs reveals the suitability of the combination
for drug delivery purpose. Among various NSAIDs, Zomepirac containing –OH and -CO group demonstrated maximum
moldock score accompanied by highest re-ranks score. Naproxen showed lowest score with no H-bond interactions with
the cyclodextrin. The binding information obtained from the present studies can be mapped which will be helpful in the
selection of polymers for the formulation of appropriate NSAID. The results of the present study may provide a new approach
to select the polymers for the formulation of different therapeutic agents to achieve better pharmacological activity
with minimal consequences of toxicity.
Keywords: Cyclodextrin, Drug delivery, Excipient, H-bond interaction, In-silico, NSAIDs.
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