In Silico Designed Axl Receptor Blocking Drug Candidates Against Zika Virus Infection

After a large outbreak in Brazil,
novel drugs against Zika virus
became extremely necessary. Evaluation of virus-based pharmacological
strategies concerning essential host factors brought us to the idea
that targeting the Axl receptor by blocking its dimerization function
could be critical for virus entry. Starting from experimentally validated
compounds, such as RU-301, RU-302, warfarin, and R428, we identified
a novel compound 2′ (R428 derivative) to be the most potent
for this task amongst a number of alternative compounds and leads.
The improved affinity of compound 2′ was confirmed by molecular
docking as well as molecular dynamics simulation techniques using
implicit solvation models. The current study summarizes a new possibility
for inhibition of the Axl function as a potential target for future
antiviral therapies.