Computational Simulations as Preformulation Perspective for the Delivery of NSAIDs Using β-Cyclodextrin

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.