Adsorption behavior of ۶-Mercaptopur ine drug on the C۶۰ fullerene nanocage: a first-principles stu dy

The unique properties of nan ocages such as fullerenes made the m suitable in the bio-area and very striking for a wide range of applica tions [۱]. O n the other hand, ۶-Mercaptopurin e (۶-MP) is a sulfur analogue of adenine which being ge nerally emp loyed as an antitumor agent [۲]. T herefore, numerous investigations have been devoted to study the adsorption behavior of ۶-MP onto different surfaces [۲, ۳]. In this study, we have investigated the interaction bet ween MP m olecule via its several active gro ups and C۶ ۰ fullerene by means of calculating the binding energy, d ensity of state and Mulliken charge analyses.

کلیدواژه ها:

Merc aptopurine ، Adsorption ، Binding ene rgy ، Nanoc age