posted on 2021-02-24, 18:37authored byLiang Zhao, Zonglin Gu
Recently, carbon nitride polyaniline
(C3N) had attracted
considerable attention from many scientific fields after its successful
synthesis. However, thus far, limited efforts were devoted to reveal
its potential effect to biomolecules, which correlated intimately
with its further utilization. In this study, by using a molecular
dynamics (MD) simulation approach, we investigated in detail the interaction
between C3N and a double-stranded DNA (dsDNA) segment to
expose the underlying biological effect of C3N to dsDNA
and the corresponding molecular basis. MD simulation results demonstrated
that dsDNA presented serious damages upon adsorption onto a C3N nanosheet with the terminal base pairs denaturized, unwound,
and directly packing on the C3N surface, which implied
that C3N was potentially deleterious to biomolecules. This
binding/unwinding process was mainly guided by a combination of van
der Waals and π–π stacking interactions together
with a continuous lateral migration of dsDNA. Moreover, the nanoscale
dewetting also played an important role during the adsorption. These
findings revealed the potential bio-effect of the C3N nanomaterial
and its molecular mechanism, which might benefit the future applications
of C3N-based nanostructures.