文献类型：期刊文献

英文题名：Sensing behavior of pristine and doped C(70)fullerenes to mercaptopurine drug: a DFT/TDDFT investigation

作者：Yang, Yuping[1];Sun, Aili[1];Gu, Wei[2]

通讯作者：Yang, YP[1];Gu, W[2]

机构：[1]Xinxiang Univ, Sch Pharm, Xinxiang 450003, Henan, Peoples R China;[2]Arizona State Univ, Tempe, AZ 85281 USA

第一机构：新乡学院

通讯机构：[1]corresponding author), Xinxiang Univ, Sch Pharm, Xinxiang 450003, Henan, Peoples R China;[2]corresponding author), Arizona State Univ, Tempe, AZ 85281 USA.|[11071]新乡学院;

年份：2021

卷号：32

期号：1

起止页码：457-468

外文期刊名：STRUCTURAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000575042800002)】；

基金：This work was supported by the rapid detection of two tumor markers of small cell lung cancer protein nano immune sensing research at the same time (202102310298).

语种：英文

外文关键词：Fullerene; MP drug; Density functional theory; Sensor

摘要：The electronic sensitivity and reactivity of a pristine, Al, and Si-dopedC(70)fullerenewith MP drug were investigated using density functional theory. With adsorption energy of approximately - 6.06 kcal/mol, MP drug was found to be adsorbed physically on pristine C(70)through its N-head and to exert no effects on the electrical conductivity of this fullerene. Substituting Al and Si atoms for C atoms in C(70)significantly elevates the reactivity ofC(70)fullerene, respectively at predicted adsorption energies of approximately - 43.06 and - 35.01 kcal/mol. MP drug does significantly affect the energy difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), i.e.,E-g, and work function of Si and Al-dopedC(70)fullerene. Significant HOMO destabilization inSi-C(70)through MP drug adsorption increases the electrical conductivity ofSi-C(70)while generating electrical signals and reduces itsE(g)from 2.13 to 0.79 eV. These signals are associated with the presence of MP drug in the environment. Therefore, Si-doped C(70)is found to constitute a promising electronic MP drug sensor. MP drug adsorption increases electron emission from the surface of this sensor and significantly reduces its work function. In contrast to the cases of pristine fullerene, Al, andSi-C(70)fullerene doped forms, significant effects of MP drug adsorption on the Fermi levels and work function ofSi-C(70)make it an phi-type candidate for MP drug sensors. According to the time-dependent density functional theory, there is a large peak at 1029.65 nm in the steadiest MP/Si-C(70)complex.