On the Bin ding of Mercaptop urine to Cucurbit[۷]uril Ho st: DensityFunctio nal Investigations

Interest in pumpkin-shaped molecules be ing a cyclic oligomer of n units of g lycoluril enlaced by methylene gro ups, namly c ucurbit[n]urils, has been increasing in the rece nt years. Since its discov ery, CB[۷] as a large-ca vity homol ogue has att racted a gre at deal of attention as ho sts in inclusion complex ation, drug delivery an d nanotechnology [۱]. I n this effort, we pay atte ntion to the capability o f cucurbit [۷]uril (CB[۷ ]) nanocavitand for ads orbing ۶-Mercaptopuri ne (۶-MP) as an antitum or agent [۲] by means of DFT comp utations.

کلیدواژه ها:

Cucur bit [۷]uril ، M ercaptopurine ، Adsorption ، Binding energy