Background: The most common species in the Satureja genus is Satureja montana (family Lamiaceae). The present work aims to use the molecular docking study to predict the isolated constituents against an immune system immunomodulator and tested alcoholic extract as an in-vitro immunomodulatory agent.
Methods: All isolated compound's structures were determined using various chromatographic and spectroscopic techniques. Anti-inflammatory and antioxidant profiles were studied for an alcoholic extract of the plant; the molecular docking study was performed for the isolated compounds (1-4).
Results: In this work, four recognized compounds were extracted from the ethyl acetate fraction of S. montana (Sm) methanolic extract and identified as two triterpenes ursolic acid (1) and oleanolic acid (2), one phenolic acid as ellagic acid (3), and one flavonoidal compound as isoscutellarein (4). The total alcoholic extract exhibited good in vitro anti-inflammatory, antioxidant, and apoptotic activity. Its IC50 was 10.12 compared to 15.1 μg/ml of standard celecoxib. It also showed potent antioxidant activity with IC50 10.4, 11.3, 14.6, and 22.3 IU/ml for SOD, MDA, catalase, and TAC, respectively. According to the drug similarity and ADMET tests, their ligands may have favorable pharmacokinetic characteristics with minimal carcinogenic influence. The molecular docking study was performed for the isolated compounds (1-4).
Conclusions: The alcoholic extract of the plant showed promising anti-inflammatory, antioxidant, and antiapoptotic properties. The theoretical studies for the isolated compounds showed promising binding affinity against all the examined enzymes.
Keywords: Anti-inflammatory activity; Flavonoids; Lamiaceae; Molecular docking; Satureja montana; Ursolic acid.
© 2023. The Author(s).