ANALYSIS OF NEW POLYFLUOROTHIOACYLATED AMINO ACIDS DERIVATIVES BY IN SILICO AND IN VITRO METHODS

• Main Authors: К. C. Науменко, A. В. Головань, Г. В. Баранова, Ю. Г. Шермолович, Н. В. Пікун, С. Д. Загородня
• Format: Article
• Language: English
• Published: Odessa I. I. Mechnikov National University 2017-12-01
• Series: Mìkrobìologìâ ì Bìotehnologìâ
• Subjects: вірус епштейна-барра; ефіри тетрафторопропантіоацильованих амінокислот; in silico; in vitro
• Online Access: http://mbt.onu.edu.ua/article/view/118939
• ISSN: 2076-0558; 2307-4663

Aim. The purpose of this work was to analyze the potential biological activity and the target of action of esters of tetrafluoropropanethioacylated amino acids derivatives and to investigate the obtained results in vitro. Materials and methods. PASS software, web-server PharmMapper, PCR, MTT assay, trypan blue and neutral red assay were used. Results. According to PASS prediction, two compounds (10S20 and 10S21) may possess antiviral activity, Pa/ Pi was 0,294/0,005 and 0,214/0,084, respectively. Also, all compounds may possess a cytochrome c as the substrates that might play an important role in the induction of apoptosis. Several targets were identified by using molecular docking (PharmMapper). It was shown that a lot of possible targets are proteins, such as Gag-Pol protein (viral protein) and different kinds of protein kinases. Study in vitro showed that all compounds inhibited the replication of the Epstein-Barr virus. On the other hand, esters of fluorinated aminoacids have high levels of cytotoxicity in various lymphoblastoid cell lines, which may be due to the mechanism of action of the compounds. Conclusions. Our results let to relate the compound tert-butyl (2,2,3,3-tetrafluor opropanethioyl)alaniate to a perspective anti-EBV agent. Analyzed data showed, that polyfluoroalkanethioacylated amino acids derivatives (10S21 and 10S22) may possess apoptosis modulating properties.