Abstract
We propose a new approach to increase the efficiency of anticancer drugs by transporting the 6-tioguanine (TG) drug molecule in biological environment via a phosphorene (BPH) monolayer. The TG-BPH complexes are fully investigated by using cluster models and density functional theory including solvent effects. The obtained results indicated that TG is physisorbed onto phosphorene without the considerable change in the chemical structure of the drug molecule. TG molecule in the most stable configure, prefers the parallel orientation with respect to the carrier surface and forms ten intermolecular interactions with the BPH phosphorous atoms. Moreover, molecular dynamics simulations demonstrate that BPH and BPH-TG complex diffuse spontaneously to lipid bilayers. This property has been utilized to deliver the anticancer drug to cellular targets. Furthermore, it is observed that TG molecule due to physical absorption rapidly desorbed from the BPH surface and diffuses into membrane cell.
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