Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT).

Maryam Zarghami DehaghaniFarrokh YousefiS Mohammad SajadiMuhammad Tajammal MunirOtman AbidaSajjad HabibzadehAmin Hamed Mashhadzadeh Navid Rabiee Ebrahim Mostafavi Mohammad Reza Saeb

Published in: Molecules (Basel, Switzerland) (2021)

However, the lower value of the free energy in the system containing the BNNT unraveled more stability of the encapsulated drug inside the cavity of the BNNT comparing the system having CNT. The encapsulation of Fluorouracil (5-FU) anti-cancer chemotherapy drug (commercial name: Adrucil®) into CNT (8,8) and BNNT (8,8) with the length of 20 Å in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation.

Keyphrases

molecular dynamics
carbon nanotubes
aqueous solution
density functional theory
locally advanced
drug induced
emergency department
quantum dots
radiation therapy
rectal cancer