Phytochemical profile, comparative evaluation of Satureja montana alcoholic extract for antioxidants, anti-inflammatory and molecular docking studies.

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.

Investigation of the Anticancer Effect of α-Aminophosphonates and Arylidine Derivatives of 3-Acetyl-1-aminoquinolin-2(1H)-one on the DMBA Model of Breast Cancer in Albino Rats with In Silico Prediction of Their Thymidylate Synthase Inhibitory Effect.

Breast cancer is a major cause of death in women worldwide. In this study, 60 female rats were classified into 6 groups; negative control, α-aminophosphonates, arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one, DMBA, DMBA & α-aminophosphonates, and DMBA & arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one. New α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one were synthesized and elucidated by different spectroscopic and elemental analysis. Histopathological examination showed marked proliferation of cancer cells in the DMBA group. Treatment with α-aminophosphonates mainly decreased tumor mass. Bcl2 expression increased in DMBA-administered rats and then declined in the treated groups, mostly with α-aminophosphonates. The level of CA15-3 markedly declined in DMBA groups treated with α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one. Gene expression of GST-P, PCNA, PDK, and PIK3CA decreased in the DMBA group treated with α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one, whereas PIK3R1 and BAX increased in the DMBA group treated with α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one. The molecular docking postulated that the investigated compounds can inhibt the Thymidylate synthase TM due to high hydrophobicity charachter.