Computer prediction of biological activity of 1,2,4-triazole derivatives of 1,4 naphthoquinone

Computer simulation in the chemical technology and engineering
3rd International Scientific Conference «Chemical Technology and Engineering»: Proceedings – June 21–24th, 2021, Lviv, Ukraine – Lviv: Lviv Polytechnic National University, 2021, pp. 32–34


First and Last Name Academic degree E-mail Affiliation
Nataliia Polish No polishn [at] Lviv Polytechnic National University
Lviv, Ukraine
Oleksii Kurylo No [at] Lviv Polytechnic National University
Lviv, Ukraine
Andriy Karkhut Ph.D. andrii.i.karkhut [at] Lviv Polytechnic National University
Lviv, Ukraine
Lesya Zhurakhivska Ph.D. zhurakhivska [at] Lviv Polytechnic National University
Lviv, Ukraine
Nataliia Marintsova Ph.D. nmarintsova [at] Lviv Polytechnic National University
Lviv, Ukraine

I and my co-authors (if any) authorize the use of the Paper in accordance with the Creative Commons CC BY license

First published on this website: 24.03.2021 - 20:59

Promising directions of experimental research of 1,2,4-triazole-containing 1,4‑naphthoquinone derivatives biological activity using preliminary computer prediction with the PASS Online and GUSAR programs were found.

  1. Polish, N.V., Marintsova, N.G., Karkhut, A.I.,.Kovalenko, S.I., Novikov, V.P. (2020). Synthesis of new 1,2,4-triazine- And 1,2,4-triazole-containing 1,4-naphthoquinone derivatives and the study of their biological activity. Voprosy Khimii i Khimicheskoi Tekhnologii, no. 5, pp. 73-80.
  2. Filimonov, D. A., Lagunin, A. A., Gloriozova, T. A., Rudik, A. V., Druzhilovskii, D. S., Pogodin, P. V., & Poroikov, V. V. Prediction of the biological activity spectra of organic compounds using the PASS online web resource. Chemistry of Heterocyclic Compounds, 2014, vol. 50, no. 3, pp. 444-457.
  3. Lagunin, A., Zakharov, A., Filimonov, D., & Poroikov, V. QSAR modelling of rat acute toxicity on the basis of PASS prediction. Molecular informatics, 2011, vol. 30, no.(2‐3), pp. 241-250.
Official paper


oleksandr.ivashchuk's picture
reviewer, secretary

Dear authors,

Please format all the literature on the references list according to APA style:

Please add a new version as a reply to this comment.

Thu, 05/06/2021 - 22:39
Nataliia Polish

Шановний Олександр Сергійович! 

Літературу відформатовано згідно стилю АРА.

З повагою, Наталія Поліш

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Fri, 05/07/2021 - 19:37