This work aims to introduce the superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry. First, the properties of TG drug adsorption on covalent triazine-based frameworks (CTF) have been examined with periodic density-functional theory. A range of -0.169 to -0.921 eV is obtained for adsorption energy of the TG/CTF complexes, and the CTF sheet is predicted as a suitable adsorbent in the gas/aqueous environment. The analysis of electronic properties due to drug adsorption on nanosheet has been employed to determine the CTF electronic response to TG drug, which was impressive with %∆Eg of drug/CTF complexes in the range 50-85%. The recovery time (τ) of TG drug release from the CTF sheet in the vicinity of cancer tissues has been obtained at 1000 seconds for the most stable drug/CTF complex. The process of drug release from the carrier in cancerous tissues in an acidic environment has also been analyzed and reported in detail. The results show that delivery and release of TG anti-cancer drug in the vicinity of cancer cells using synthesized pristine CTF nanocarrier will show excellent therapeutic efficiency.
