Прогнозування біологічної дії s-ізопентеніл Похідних 1,2,4-триазол-3-тіону

Abstract

The 1,2,4-triazole heterocyclic system is widely known for its many applications, as the triazole core is part of pharmaceuticals, plant protection products and photoemulsions. In previous studies, we have proved the valuable properties of derivatives of 1,2,4-triazole-3- thione nuclei, as well as their thioreters and condensed salts. The aim of this study is to conduct virtual screening and molecular docking of previously undescribed isopentenyl thioethers of 1,2,4-triazole, as well as to assess the ways of their further functionalization and feasibility. In the current study, we investigated synthesis of isopentenyl thioethers of 1,2,4-triazole, predicted their biological activity, determined the joint antiviral activity, analyzed the interactions in the active site of human rhinovirus B14 and showed that the fluorine-containing thioether has the best structure in terms of virus activity. . Keywords: 1,2,4-triazole-3-thione; antiviral activity; molecular docking; rhinovirus B14. Referenses