Adsorption of ۴-cyclobutyl-۷,۷-dimethyl-۲-phenyl-۱,۲,۴,۸,۹-hexahydro-۳H-pyrazolo[۳,۴-b]quinolone-۳,۵(۶H)-dione on fullerene as drug carrier

The interactions of the ۴-cyclobutyl-۷,۷-dimethyl-۲-phenyl-۱,۲,۴,۸,۹-hexahydro-۳H-pyrazolo[۳,۴-b]quinolone-۳,۵(۶H)-dione with carbon bucky balls were studied on the basis of density functional theory. All calculations were accomplished using the B۳LYP/۶-۳۱۱G exchange-correlation functional. Considering the highest and lowest energy occupied molecular orbitals of ۴-cyclobutyl-۷,۷-dimethyl-۲-phenyl-۱,۲,۴,۸,۹-hexahydro-۳H-pyrazolo[۳,۴-b]quinolone-۳,۵(۶H)-dione, calculations were made to. The results were then used to evaluate the ۴-cyclobutyl-۷,۷-dimethyl-۲-phenyl-۱,۲,۴,۸,۹-hexahydro-۳H-pyrazolo[۳,۴-b]quinolone-۳,۵(۶H)-dione-buckyball interactions. The basic chemical interaction between the two was examined via a computational chemistry simulation

کلیدواژه ها:

DFT ، Dione structure ، C۶۰ ، Anti-bacterial ، Chemical bond.