Drug delivery by SiC nanotubes as nanocarriers for anti-cancer drugs: investigation of drug encapsulation and system stability using molecular dynamics simulation

Abstract Since much attention has been paid to the targeted drug delivery system, using molecular dynamics simulation, present work devoted clarify potential of silicon carbide nanotubes (SiCNTs) as a new carrier for three common anti-cancer drugs temozolomide, carmustine, and cisplatin. Three zigzag single-walled with different diameters, i.e. SiC(18,0), SiC(20,0), SiC(22,0), in pure decorated hydroxyl carboxyl functional groups are selected assess effect well diameter on encapsulation process. The effects binding energy, probability finding along nanotube length, mean square displacement, body temperate zeta stability system blood stream evaluated. results showed that cisplatin does not encapsulate into SiCNTs. However, show high but magnitude their interaction energies temozolomide carmustine is less than −10 kcal mol −1 , which guarantee will remain bonded stream. Also presence group surface only no significant also decreases system. Decorating edge causes between SiCNTs chemisorption (−10 −40 ) while variation energy remarkable. Finally, zeta-potential due strong an appropriate delivery.