B۱۲N۱۲ fullerene as a promising carrier for Thioguanine anti-cancer drug delivery: DFT studies

Thioguanine is a sulfur derivative of guanine that also known as ۲-Amino-۶-mercaptopurine (TG). It has been a popular drug with a wide spectrum of biological activities, such as antitumor, antiviral and anticancer activities, used for the treatment of tumors and leukemia [۱]. Targeted drug delivery and controlled release of anticancer drugs is one effective method in the treatment of cancer [۲]. To minimize the drug side effects and increase its effectiveness, have been proposed anticancer drug carriers. In order to achieve this, various nano-materials are being explored that could serve as drug carriers [۳]. Recently, nanomaterial-based drug carriers such as fullerenes and fullerene-like such as B۱۲N۱۲ nanocage have been introduced as potential candidates for various biomedical such as drug delivery, biosensing, imaging because of their capacity for efficient drug loading and targeting.In this work, the adsorption of Thioguanine (TG) anticancer drug on the surface of B۱۲N۱۲ nanocage has investigated using density functional theory (DFT). Quantum mechanics calculations by M۰۶-۲X/۶-۳۱+G(d,p) method have been employed to calculate the details of energetic, geometric, and electronic properties of the TG molecule interacting with B۱۲N۱۲. It is found that TG molecule can be adsorbed on nanocage with negative binding energy, indicating the TG adsorption on B۱۲N۱۲ surfaces is thermodynamically favored. It can be concluded that B۱۲N۱۲ nanocage can be a promising candidate for carrying the TG molecule.

کلیدواژه ها:

Thioguanine molecule ، B۱۲N۱۲ nanocage ، Density functional theory ، drug delivery