Design and Simulation of C۵۰ Fullerene Nanocage based for Diol Camptothecin Delivery: Molecular Dynamics approach

Fullerene-based drug delivery is a promising approach for targeted drug delivery due to the unique properties of fullerenes, which are spherical carbon structures with high stability and biocompatibility. To study the behavior of C۵۰ fullerene-based drug delivery, we perform Molecular Dynamics (MD) simulations of a C۵۰ fullerene with a drug attached to its surface. MD method was used DREIDING force-field as appropriate computational functions to describe atomic evolution of C۵۰ fullerene -Diol camptothecin system using NPT ensemble. calculated physical parameters were radial distribution function (RDF), root-mean square displacement (RMSD) and Energy parameters.MD output described delivery process detected in C۵۰ fullerene nano cage after ۱۰ ns and total energy of system converged to ۳۰۰۰۰ kcal/mol in this simulation, it demonstrated stability and integrity of Nano delivery system. Our results show that the fullerene-drug complex is stable under physiological conditions, and that it can be targeted to specific cells or tissues., it proved C۵۰ Fullerene Nanocage as promised nano delivery system for Diol camptothecin. we concluded the designed C۵۰ fullerene based nano system in current computational work can be used for various drug delivery procedures in pharmaceutical cases. Overall, our study provides valuable insights into the behavior of fullerene-based drug delivery systems at the atomic level.

Keywords:

C۵۰ Fullerene , diol Camptothecin , Molecular Dynamics