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In silico designed Axl receptor blocking drug candidates against Zika virus infection

Please always quote using this URN: urn:nbn:de:bvb:20-opus-176739
  • 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. TheAfter 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.show moreshow less

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Metadaten
Author: Edita Sarukhanyan, Sergey Shityakov, Thomas DandekarORCiD
URN:urn:nbn:de:bvb:20-opus-176739
Document Type:Journal article
Faculties:Medizinische Fakultät / Klinik und Poliklinik für Anästhesiologie (ab 2004)
Fakultät für Biologie / Theodor-Boveri-Institut für Biowissenschaften
Language:English
Parent Title (English):ACS Omega
Year of Completion:2018
Volume:3
Issue:5
Pagenumber:5281-5290
Source:ACS Omega 2018, 3(5), 5281-5290. DOI: 10.1021/acsomega.8b00223
DOI:https://doi.org/10.1021/acsomega.8b00223
Dewey Decimal Classification:6 Technik, Medizin, angewandte Wissenschaften / 61 Medizin und Gesundheit / 615 Pharmakologie, Therapeutik
Tag:Zika virus; free energy; molecular docking; molecular dynamics; pharmacology; proteins; simulation; structure-activity relationship; viruses
Release Date:2019/02/26
Collections:Open-Access-Publikationsfonds / Förderzeitraum 2018
Licence (German):License LogoCC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International