Since the emergence of SARS-CoV-2 in 2020, the world
has faced
a global pandemic, emphasizing the urgent need for effective treatments
to combat COVID-19. This study explores the use of green-synthesized
carbon-based nanomaterials as potential inhibitors of ACE2, a critical
receptor for SARS-CoV-2 entry into host cells. Specifically, the study
examines four carbon-based nanomaterials, namely, CD1, CD2, CD3, and
CD4 in amino, graphitic, pyridinic, and pyrrolic forms, respectively,
synthesized from curcumin, to investigate their binding affinity with
ACE2. Molecular docking studies revealed that CD3 (pyridinic form)
exhibited the highest binding affinity with ACE2, surpassing that
of the control compound, curcumin. Notably, CD3 formed hydrophobic
interactions and hydrogen bonds with key ACE2 residues, suggesting
its potential to block the binding of SARS-CoV-2 to human cells. Moreover,
molecular dynamics simulations demonstrated the stability of these
ligand-ACE2 complexes, further supporting the promise of CD3 as an
inhibitor. Quantum chemical analyses, including frontier molecular
orbitals, natural bond orbital analysis, and the quantum theory of
atoms in molecules, unveiled valuable insights into the reactivity
and interaction strengths of these ligands. CD3 exhibited desirable
chemical properties, signifying its suitability for therapeutic development.
The study’s findings suggest that green-synthesized carbon-based
nanomaterials, particularly CD3, have the potential to serve as effective
inhibitors of ACE2, offering a promising avenue for the development
of treatments against COVID-19. Further experimental validation is
warranted to advance these findings and establish new therapies for
the ongoing global pandemic.