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Anti-cancer daunorubicin and etoposide drugs are mostly used in chemotherapy medicine to treat a wide variety of cancers. Many of the side effects and specific delivery to a target tissue are the main challenges of using chemotherapeutic agents. To avoid serious toxic side effects and improve treatment outcomes, functionalized carbon nanotubes (f-CNTs) are considered promising nano-carriers for the delivery of chemotherapeutic drugs to cancerous cells. We examined the effects of –OH and –COO −  groups on CNTs surface for absorption of two anticancer drugs including daunorubicin and etoposide using molecular dynamics simulation and experimental assays. To evaluate the absorption of each drug in each CNT, the complexes of drugs/CNTs in water were simulated separately. Theoretical investigation demonstrated that CNT-OH and CNT-COO −  are more suitable for absorption of daunorubicin and etoposide, respectively. Experimental findings also confirmed molecular dynamics simulation results. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Absorption of daunorubicin and etoposide drugs by hydroxylated and carboxylated carbon nanotube for drug delivery: theoretical and experimental studies