Molecular modeling strategies describe the method of interplay between nanotubes and the primary constructions of SARS-CoV-2
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In a latest examine posted to the Research Square* preprint server, researchers assessed the interactions between carbon nanotubes and extreme acute respiratory syndrome coronavirus 2 (SARS-CoV-2).

Study: Interactions between carbon nanotubes and exterior constructions of SARS-CoV-2 utilizing molecular docking and molecular dynamics. Image Credit: Rost9/Shutterstock

Preventative measures, together with utilizing face masks and gloves and the disinfection of surfaces, have performed an important function in curbing coronavirus illness 2019 (COVID-19). Various research have reported the effectiveness of graphene and its derivatives in controlling the unfold and bettering viral detection. 

About the examine

In the current examine, researchers characterised the interactions detected utilizing molecular dynamics (MD) and molecular docking (DOC) between graphene derivatives like carbon nanotubes (CNT) and SARS-CoV-2.

The staff obtained the crystal constructions of SARS-CoV-2 major protease (M-pro), spike protein (S-pro), and envelope protein (E-pro) from the protein knowledge financial institution (PDB). The constructions had been developed, minimized with the power refinement model-assisted building (AMBER), and subsequently sorted by way of a visible course of by MD and DOC. The staff additional optimized the constructions and calculated adsorption energies utilizing the density practical idea (DFT) methodology. All simulations carried out had been derived from the receptor + ligand mannequin comprising E-pro, M-pro, and S-pro constructions with three CNTs used as ligands of distinct geometric shapes. The receptor constructions had been additional optimized to estimate the best elements that happy the varied predefined targets.     

After the receptors had been minimized and the ligands had been optimized, the three-dimensional constructions of the generated proteins had been added to the DOC platform. The staff additionally carried out molecular coupling utilizing a ligand in a protocol that allowed the ligand to be versatile. The ligand-receptor advanced was evaluated by way of visualization and subsequent evaluation. The parameters employed on this examine effectively recovered the constructions and the incident interactions of a identified ligand-receptor advanced.

Following the DOC course of, the staff used configurations as preliminary conformations within the MD course of simulations to foretell the positions of the macromolecule energetic web site in addition to the soundness of the receptor-ligand advanced utilizing the particle mesh Ewald (PME) methodology. The outcomes of MD had been used to estimate imply squared deviations (RMSD), imply squared fluctuation (RMSF), hydrogen bonds (HB), the radius of gyration (Rg), and floor space solvent accessible (SASA).          


The examine outcomes confirmed that the affinity energies (AEs) noticed within the receptor-ligand interactions indicated the technology of a positive compound. The staff famous that the bottom AE worth was discovered for S-pro, adopted by the M-pro and E-pro. The mode of interactions estimated by the DOC outcomes for the chosen compounds was just like these discovered among the many crystallographic constructions of E-pro binding websites.

The staff additionally discovered CNT constructions with completely different geometric shapes, together with seven interactions for the armchair, seven for chiral, and 5 for the zigzag. Furthermore, the DOC between the S-pro and the CNTs had the very best EA worth. The outcomes additionally highlighted the persistence of π-alkyl bonds involving PRO225, TYR248, PHE250, PRO3663, ARG251, and VAL577, which subsequently closed after being linked with the CNTs. The staff additionally noticed that the π – σ bonds had the strongest binding power.

The RMSD of the SARS-CoV-2 receptors amassed on the preliminary phases of MD simulation because the interplay of the protein with the inhibitor decreased the pliability of the protein. Moreover, a discount in flexibility was famous within the substrate-binding area, which urged the affect of inhibitor interactions primarily among the many simulations comprising residues within the binding websites of the armchair and the zigzag CNTs.

The complexes of CNTs and S-pro confirmed sturdy stability within the preliminary phases of the simulation in addition to potential development for the armchair and chiral CNTs. This stability was constant within the closing phases of the simulation additionally, with an RMSD starting from 2.0 to 2.5 Ǻ all through the simulation. The ligands had been additionally discovered to stabilize shortly and observe the fluctuations that proteins endure.

During MD, the staff analyzed RMSF fluctuations of the binding web site residues to estimate the impact of the ligands on the energetic web site residues of the proteins. Furthermore, the RMSF urged that the stochastic fluctuations of macrostructures facilitated the entry of the CNTs into the energetic websites of the macrostructures.         


Overall, the examine outcomes confirmed that the zigzag nanotube effectively interacted with SARS-CoV-2 M-pro, E-pro, and S-pro. Moreover, molecular coupling confirmed that the S-pro energetic web site residues primarily interacted with the chiral, zigzag, and armchair nanotubes. The researchers imagine that the current examine outcomes might assist the event of inhibitor supplies towards SARS-CoV-2 transmission.   

*Important discover

Research Square publishes preliminary scientific experiences that aren’t peer-reviewed and, due to this fact, shouldn’t be thought to be conclusive, information scientific follow/health-related conduct, or handled as established info.

Journal reference:

  • Lobato, J. et al. (2022) “Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics”. Research Square. doi: 10.21203/

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