Isolation, characterization, in silico docking, and in vitro cytotoxicity study of isolated triterpene constituents from Ehretia microphylla

Ramakrishnan Yuvaraja, Kullampalayam Krishnasamy Sivakumar, Santhiagu Arockiasamy, Jayaraman Rajangam, Arulkumaran Govindarajan, DOI: 10.46793/BiolNyss.16.1.18Y

Abstract


Building on previous studies of Ehretia microphylla, we quantified key phytochemicals rutin, gallic acid, and quercetin using high-performance thin-layer chromatography (HPTLC), validated against standard references. From chloroform extract, three triterpenes were isolated and structurally characterized. These were identified as bauerenol (Compound A), 11-oxo amyrin (Compound B, a novel triterpene), and β-sitosterol (Compound C). In silico docking studies were performed with the cancer-related protein (PDB: 1DB1), yielding binding scores of −9.50, −9.44, and −7.44, and with the hepatoprotective target (PDB: 4FA6), with scores of −8.13, −8.42, and −8.54, respectively. Compounds A and B exhibited significant anticancer potential, while Compound C showed superior hepatoprotective activity. In vitro cytotoxicity studies on HepG2 cells revealed IC₅₀ values of 455, 538, and 556 μg/mL, and on NIH 3T3 cells, IC₅₀ values were 1068, 1153, and 1310 μg/mL, indicating selective toxicity toward cancer cells. These findings highlight the therapeutic potential of triterpenes from E. microphylla, with Compounds A and B for hepatocellular carcinoma treatment and Compound C for hepatoprotection.

 


Keywords


Ehretia microphylla, triterpenes, hepatoprotective, cytotoxicity, docking studies

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References


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