Analysis of the relationship between the predicted biological activity and the chemical structure of S-derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols

Authors

DOI:

https://doi.org/10.14739/2409-2932.2021.2.231189

Keywords:

bromfuran 1,2,4-triazoles, prediction of biological activity, dependence “structure – action”

Abstract

1,2,4-Triazole derivatives are actively used as components in the development of new drugs, plant protection products, polymeric materials, anti-corrosion agents and etc. Chemical modeling of substituted 1,2,4-triazoles due to the introduction of different pharmacophores into the structure is very popular among scientists in various fields. Today it is known that some S-derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols have antimicrobial activity.

The aim of the work is to analyze the relationships between the predicted biological activity and the chemical structure of S-derivatives of 5-(5-bromofuran-2-yl) -4R-1,2,4-triazole-3-thiols.

Materials and methods. Virtual screening of compounds was performed using the computer program PASS (Prediction of activity spectra for substances). The results of the forecast were issued in the form of a list of names of probable types of activity with estimates of the probabilities of presence (Pa) and absence of each activity (Pi), which had values from 0 to 1.

Results. Analyzing the prediction of biological activity on protein targets from the group of enzymes, we can said that derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols were active in the group of oxyreductases (Glutathione reductase, mitochondrial; Cyclooxygenase-2; Hypoxia-inducible factor prolyl hydroxylase 2), which catalyzed oxidation reactions, the transfer of electrons from one molecule (reducer, electron donor) to another (oxidant, electron acceptor). These compounds can demonstrate antioxidant, antihypoxic activity.

Conclusions. The conducted forecast of biological activity revealed that derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols are the most active and there is a probability to show antitumor, antiviral, antibacterial, diuretic, actoprotective, and antioxidant activity.

Author Biography

O. A. Bigdan, Zaporizhzhia State Medical University, Ukraine

PhD, Associate Professor of the Department of Clinical Pharmacy, Pharmacotherapy, Pharmacognosy and Pharmaceutical Chemistry

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Published

2021-06-01

How to Cite

1.
Bigdan OA. Analysis of the relationship between the predicted biological activity and the chemical structure of S-derivatives of 5-(5-bromofuran-2-yl)-4R-1,2,4-triazole-3-thiols. Current issues in pharmacy and medicine: science and practice [Internet]. 2021Jun.1 [cited 2026Jul.1];14(2):167-72. Available from: https://pharmed.zsmu.edu.ua/article/view/231189

Issue

Vol. 14 No. 2 (2021)

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Original research

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