Chemical Profiling, In Silico and In Vitro Studies to Identify Potential CDK2 and mTOR Inhibitor From Selaginella...

Area of Science:

• Phytochemistry
• Pharmacology
• Computational Chemistry

Background:

• Selaginella inaequalifolia is a plant with potential medicinal properties.
• Understanding its chemical composition and biological activities is crucial for therapeutic development.

Purpose of the Study:

• To determine the phytoprofile of Selaginella inaequalifolia ethanolic extracts (SiEE).
• To predict drug properties, toxicity, and biological activities of SiEE using in silico and in vitro methods.
• To evaluate the anticancer potential of SiEE against breast cancer cell lines.

Main Methods:

• Gas Chromatography-Mass Spectrometry (GC-MS) for phytoprofile analysis.
• In silico methods (PASS prediction, ADME/toxicity profiling) for property prediction.
• In vitro assays (MTT, Brine Shrimp Lethality Assay - BSLB) for toxicity and cytotoxicity evaluation.
• MCF-7 breast cancer cell line studies.

Main Results:

• 27 compounds were identified in SiEE.
• Pentadecanoic acid, 13-methyl-, methyl ester was predicted as a potent CDK2 and mTOR inhibitor, suggesting anticancer activity.
• BSLB assay indicated low cytotoxicity (LC50: 274.26 mg/mL).
• MCF-7 cell line studies demonstrated promising anticancer activity (IC50: 42.49 µg/mL).

Conclusions:

• Selaginella inaequalifolia is a potential source of therapeutic agents, particularly for anticancer applications.
• Further molecular and clinical investigations are warranted to explore its therapeutic potential.
• The identified compounds and their predicted activities support the ethnobotanical uses of S. inaequalifolia.