Interaction mechanisms of fullerene derivatives and various types of molecules have been paid increasing attention. In this research, interaction mechanism, structural and electronic properties, natural bond orbital (NBO) analyses of 4-Phenylpyridine (4-phpy) interacted undoped or doped (B or Si) C60 fullerenes were examined based on quantum mechanical calculations. Bond order and binding energy results suggest a possible chemisorption between nitrogen atom of 4-phpy and boron or silicon atoms of doped fullerene cages and the examined B or Si-doped complexes yielded with higher binding energies in water media calculations. Results also show that unlike C60...4-phpy indicating a very weak binding energy, B or Si doped C60 fullerenes can be used to carry 4-phpy molecule for various purposes including drug delivery systems. (C) 2017 Elsevier B.V. All rights reserved.