Abstract
We present an in silico study of the interaction energy between
NS2B-NS3, a serine protease of the dengue virus (DENV), and the
inhibitor benzoyl-norleucine-Lys-Arg-Arg-aldehyde (Bz-nKRR-H), a crucial
step in the design and development of dengue's antiviral drugs, using
quantum chemistry calculations based on the density functional theory
(DFT) at the generalized gradient approximation (GGA). The interaction
energies between the inhibitor Bz-nKRR-H and each amino acid belonging
to the binding site was calculated through the molecular fragmentation
with conjugate caps (MFCC) approach employing a dispersion corrected
exchange-correlation functional. Besides the interaction energy, we also
calculated the distances, types of molecular interactions, and the
atomic groups involved in the process. Our results show that the
interaction energy of the system reached convergence at 15.0 angstrom,
with the central residues identified in this interaction radius, as well
as their attraction/repulsion energies, all of them being important
inputs to improve the effectiveness of antiviral drugs to avoid the
dissemination of the dengue virus.
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