Sensing behavior of pristine and doped C 70 fullerenes to mercaptopurine drug: a DFT/TDDFT investigation
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ORIGINAL RESEARCH
Sensing behavior of pristine and doped C70 fullerenes to mercaptopurine drug: a DFT/TDDFT investigation Yuping Yang 1 & Aili Sun 1 & Wei Gu 2 Received: 4 June 2020 / Accepted: 22 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The electronic sensitivity and reactivity of a pristine, Al, and Si-doped C70 fullerene with 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 C70 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 C70 significantly elevates the reactivity of C70 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., Eg, and work function of Si and Al-doped C70 fullerene. Significant HOMO destabilization in Si–C70 through MP drug adsorption increases the electrical conductivity of Si–C70 while generating electrical signals and reduces its Eg from 2.13 to 0.79 eV. These signals are associated with the presence of MP drug in the environment. Therefore, Si-doped C70 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, and Si–C70 fullerene doped forms, significant effects of MP drug adsorption on the Fermi levels and work function of Si–C70 make it an Φ-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–C70 complex. Keywords Fullerene . MP drug . Density functional theory . Sensor
Introduction Various nanotubes, nanoclusters, nanosheets, and fullerenes can be applied in making chemical sensors to detect various chemical agents [1–7]. Fullerenes, among various nanostructures, are identified as proper choices for drug adsorption regarding their appropriate features such as fewer consequences in biological media, effective drug loading, exclusive spherical structure, and hydrophobic features [8–10]. Formerly, various articles have been presented on the sensor features of various inorganic and carbonaceous fullerenes such as B40, C60, B12N12, Zn12O12, C24, and C70 toward various chemicals * Yuping Yang [email protected] * Wei Gu [email protected] 1
School of Pharmacy, Xinxiang University, Xinxiang 450003, China
2
Arizona State University, Tempe, AZ, USA
[11–13]. Also, to reduce the toxic impacts of usual anticancer antibiotics, numerous pharmacologic agents (such as antioxidants, nanoparticles, and hematopoietic cytokines) have been utilized [14, 15]. Several studies have been conducted on the interactions of antitumor drug fullerenes. It i
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