Recent perspective on polymeric Semimetal (Si, Ge and As) and nonmetal (N and P) doped C70-Fullerene system: Comparative electronic, dynamic behavior and chemotherapy docking with ADMET analysis

Abstract

Fullerene system, based on carbon atoms, was studied and its structural modification was built with consideration of several elements such as Si, N, P, Ge, and As, where doped modified systems were constructed. Synthetic routes survey was considered to acquire the structures' availability in further applications related to structure properties investigation. The computational investigation of these designed systems was described using the most popular approach of density functional theory (DFT). Electronic behavior for all systems was studied especially through density of states (DOS) spectra, molecular electrostatic potential (MEP), and frontier molecular orbitals (FMOs) for best comparison towards stability with less energetic properties, where C-fullerene was predicted as a more stable candidate as its ∆E with value of 1.714 eV. Molecular dynamic simulation (MD) was considered to predict the stability of the atoms in the system during the physical movement at 100 ps. A polymeric model of triple Fullerene rings was linked for each Semimetal atom (Si, Ge, and As) to predict the radial distribution function (RDF) and dynamic behavior for stability conditions. The calculated energy parameters such as potential, kinetic, and non-bond energies mainly described the system movement stability during the simulation time. Molecular docking analysis of the modified doped systems was performed for chemotherapy prediction of the studied systems against breast cancer target protein (5NWH) to evaluate the inhibition strength through active sites binding affinity. The estimated binding affinity of Si-fullerene was found the most favorable result (-12.73 kcal/mol). ADMET properties were estimated for further drug-like prediction through comparative pharmacokinetic factors.