A study of docking and dereplication of extracts from Tradescantia pallida and their in vitro cytotoxic activities to control dengue mosquitoes
Abstract
Tradescantia pallida is a plant known for its luxuriant purple leaves. This study aimed at extracting ethyl acetate extract (EAE) and ethanolic extract (EE) from T. pallida aerial parts to identify their phenolic compounds by liquid chromatography-electrospray ionization tandem mass spectrometry (LC-ESI-MS-MS) using commercial patterns and at evaluating their larvicidal and cytotoxic activities against Aedes aegypti larvae and tumor cell lines, respectively. To assess their larvicidal activity, different concentrations of EAE and EE (10, 100, and 1000 μg/mL) were prepared with sterile distilled water and dimethyl sulfoxide (DMSO) (1%). Then, 20 mL of every solution and 25 third-stage larvae were placed in plastic cups. Cytotoxic activity of extracts was evaluated at concentrations ranging from 31.25 to 1000 µg/mL in tumor and non-tumor human cell lines. EAE and EE were found to be toxic to A. aegypti larvae since LC50 values were 435.0 and 480.5 µg/mL, respectively. Extracts showed no cytotoxic activity after the 24-hour treatment at 1000 µg/mL concentrations. LC-ESI-MS-MS results revealed that quercetin is the compound found at the highest concentration in both ethanol and ethyl acetate extracts; it highlights its significant role in both extraction methods and its prominence in the docking study. The docking analysis of quercetin against the crystal structure of arylalkylamine N-acetyltransferase 2 (4FD5) from A. aegypti yielded a binding energy of -6.7 kcal/mol. Additionally, details about the acute toxicity profile of quercetin and its possible toxicity targets have been provided. Results showed that extracts under evaluation exhibited larvicidal effects and showed no cytotoxicity to human cells.
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DOI: http://dx.doi.org/10.13171/mjc02409141798miranda
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