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

ABSTRACT: 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.

SUBMITTER: Sarukhanyan E

PROVIDER: S-EPMC6044927 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature

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

Sarukhanyan Edita E Shityakov Sergey S Dandekar Thomas T

ACS omega 20180516 5

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 ...[more]

PMID: 30023915

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