Adsorption of 40 low molecular weight drugs on pristine and fluorinated C60 fullerenes: Ab initio, statistical and neural networks analysis

Abstract

Loading of 40 small drugs molecules with molecular weights in 47–210 g/mol range consisted of H, C, N, O, F, S elements on C60, C60F2 and C60F48 fullerenes are studied with the density functional theory. Adsorption energies as well as deformation energies of fullerenes and drugs are calculated. The C60F2 is recognized as the most active drugs adsorbent. Mean adsorption energies averaged over all considered drugs are 0.41, 0.59 and 0.54 eV with standard deviations of 0.10, 0.09 and 0.14 eV for C60, C60F2 and C60F48 fullerenes, respectively. Mean energies of drug-induced deformations of C60, C60F2 and C60F48 are 8.6, 12.0 and 16.6 meV, respectively. Multilinear regressions and neural networks were proposed for prediction of adsorption energies based on dipole moments and frontier molecular orbitals of the drugs. Achievable accuracy of such predictions is about 0.1 eV. Altretamine antibiotic is recognized as the notable drug possessing extremely high binding energies about 1 eV with fullerenes. Infrared spectral shifts due to its loading on fullerene carriers are calculated.