КОМПЛЕКС ФЕНОЛЬНЫХ СОЕДИНЕНИЙ ЭКСТРАКЦИОННЫХ ПРЕПАРАТОВ ИЗ ТРАВЫ ТИМЬЯНА МАРШАЛЛА: ПРОГНОЗИРОВАНИЕ БИОЛОГИЧЕСКОЙ АКТИВНОСТИ МЕТОДОМ IN SILICO

Abstract

Abstract. Introduction. Currently, Marschall thyme herb (Thymus marschallianus) is currently not an officially used medicinal herbal raw material; however, it is widely used in folk medicine as an analgesic, wound healing, expectorant, and antispasmodic remedy. During phytochemical studies, it was found that the herb contains phenolic compounds represented by the aglycones of flavonoids, such as luteolin or apigenin, their 7-O-glycosides, and hydroxycinnamic acids, such as caffeic and rosmarinic acid. Aim. To predict the biological activity profile and related mechanisms of action of the complex of polyphenol compounds of extractive Marschall thyme herb preparations. Materials and Methods. The research focused on the polyphenolic complex compounds of infusion and tincture from Marschall thyme collected in Altai Krai. For computer-aided prediction of the biological activity of phenolic compounds, the PASS (Prediction of Activity Spectra for Substances) method was used, which allows predicting the activity profile of compounds from the structural formula based on the analysis of the structure–activity relationships. Results and Discussion. The study found that for all compounds, it can be assumed with a high probability to be antioxidant and membrane-protective activity, which may be associated with the suppression of oxidation processes by binding free oxygen, free radicals, and inhibition of free radical formation-responsible enzymes. For caffeic acid, apigenin, luteolin and their glycosides, the predicted types of activity and mechanisms of action aimed at suppressing the inflammatory process. For the sum of flavonoids, the manifestation of cytostatic and antineoplastic activities is expected. Conclusions. Polyphenolic complex of the infusion and tincture of Marschall thyme herb can potentially inhibit oxidative processes, stabilize cell cycle and suppress pathological exudative and proliferative processes. To assess the credibility of the prognosis, the results should be tested in real in vitro and in vivo studies.