In silico investigation of nanocarbon biosensors for diagnosis of COVID-19
Kun Harismah, M. Mirzaei, Muhammad Da’i, Zahra Roshandel, Elham Salarrezaei
Abstract
In this work, advantages of applications of nanocarbon materials were investigated for diagnosis purpose of coronavirus disease 2019 (COVID-19). To do so, interactions of four representative models of nanocarbon materials including carbon nanotube (CNT), carbon nanocone (CNC), carbon graphene (CGR), and carbon fullerene (CFR) were investigated against spike protein (SP) and main protease (MPO) macromolecular targets of coronavirus. The obtained results indicated that the structure of nanocarbon was important to show its functions for complex formation, in which the CNC ligand was seen to strongly interact with both of SP and MPO targets among other nanocarbon ligands. Additionally, CNC showed more flexibility of conformational relaxation against the target through molecular docking simulation processes. As a distinguished achievement of this work, nanocarbon materials could work for diagnosis purpose of COVID-19 with the best function for CNC to achieve the purpose. All results of this work were obtained based on employing the computer-based in silico approach at the lowest molecular scale including structural optimization and molecular docking simulation.