Intramolecular interactions in a target specific anti-tumor nanodrug: a theoretical study

Through this authoritative report, an application of fragment molecular orbital (FMO) method on a functionalized carbon nanotube (CNT) has been proposed. A targeted anti-tumor nanodrug, based on CNT that converges towards cancerous cells, has been innovated in this regard. The anticancer drug cisplatin and the target selector arginine-aspartate-glycine acid (RGD) have been attached via poly ethylene glycol (PEG) on CNT. This nanodrug has been divided into 12 fragments including CNT as one of them. General atomic molecular electronic structure system (GAMESS), an ab initio package, has been used for calculations. The contributions of various fragments have been discussed in terms of inter-fragment interactions. Results indicate that the CNT shares the important role in stabilizing the different parts of its derivatives. In addition, this report proves CNT as a fragment for FMO method.