Development of nanocomposite anticancer drug delivery system based on chitosan by molecular dynamics simulations

Cancer is known as one of the leading causes of human mortality which results in almost ۱۳% of human death [۱]. Even though numerous efforts are being made to advance the cancer therapies, number of new cancers is still increasing [۲]. In order to increase the biocompatibility of graphene and its derivatives in biomedical applications, its composites with different polymers are usually prepared. Among diverse biopolymers, chitosan (CS) has drawn attention in pharmaceutical and biomedical applications due to its bioavailability, mucoadhesivity, biocompatibility, biodegradability, non-toxicity and low-immunogenicity [۳,۴]. The capacity of chitosan (CS) nanocomposite system containing graphene (G), nanoparticles for the delivery of ifosfamide (IF) anticancer drug was examined by means of molecular dynamics (MD) simulations in order to find a suitable drug delivery system (DDS). The kinetic, potential and non-bond energies of CS-G-IF were nearly ۲۰۲۰, ۴۸۱۰ and ۵۱۶۰ kcal/mol, respectively. The bulk density of the CS-G-IF matrix was obtained equal to ۱.۲۹۱۴ g/cm۳. The free volume (FV) of the CS-GN-IF system was measured to be ۱۱۴۶۵.۶۸ Å۳. The fractional free volume (FFV) is the ratio of FV to the entire volume of the cell. It was observed that CS-GN-IF had the FFV of ۳۹.۹۱۵۴%. The surface areas of CS-G-IF was equal to ۷۸۵۳.۸۴ Å۲. An appropriate drug diffusion coefficient was achieved for the CS-G-IF (۰.۰۶۹۳×۱۰–۵ cm۲/s) which verified the IF diffusion in the CS-GN-IF was controllable and could cause an effective drug delivery.