Open AccessA computational study of mercaptopurine and thioguanine binding to gold clusters Aun (n = 3, 4)
Author(s) -
Si Nguyen Thanh,
Huyen Duong Thi,
Thao Pham Thi Bich,
Kha Tran Ni,
Nhat Pham Vu
Publication year - 2021
Publication title -
xúc tác và hấp phụ
Language(s) - English
Resource type - Journals
ISSN - 0866-7411
DOI - 10.51316/jca.2021.058
Subject(s) - chemistry , hydrogen bond , adsorption , density functional theory , desorption , basis set , computational chemistry , cysteine , solvent , binding energy , molecule , organic chemistry , enzyme , physics , nuclear physics
The density functional theory calculations are employed to elucidate the adsorption/desorption behaviours of mercaptopurine (MP) and thioguanine (TG) drugs on the gold surfaces, using Au3 and Au4 clusters as model reactants. The PBE functional in combination with the effective core potential cc-pVTZ-PP basis set for gold atoms and cc-pVTZ basis set for nonmetals have been used to investigated geometric structures, thermodynamic parameters and electronic properties of the obtained complexes. The IEF-PCM model with water solvent was used to include the effect of biological environment on the interactions. The computed results show that the binding is dominated by a covelant bond Au−S and by electrostatic effects, namely a hydrogen bond contribution NH∙∙∙Au. In addition, the drug binding to gold clusters is a reversible process and a drug release mechanism was also clarified. Accordingly, the drugs are willing to separate from the gold surface due to either a slight change of pH in tumor cells or the presence of cysteine residues in protein matrices.