Chemical Profiling, In Silico and In Vitro Studies to Identify Potential CDK2 and mTOR Inhibitor From Selaginella inaequalifolia (Hook. & Grev.) Spring Ethanolic Extracts.

The current study is aimed to reveal the phytoprofile of Selaginella inaequalifolia (Hook. & Grev.) Spring using GC-MS and predict the drug properties, toxicity, biological properties of S. inaequalifolia ethanolic extracts (SiEE) using in silico methods and in vitro toxicity assays, namely, MTT and BSLB assay. A total of 27 compounds are identified from SiEE with varied physicochemical properties. Various biological properties of the identified compound are predicted based on online PASS prediction. The ADME and toxicity profile analysis identified pentadecanoic acid, 13-methyl-, methyl ester as a strong CDK2 and mTOR inhibitor, suggesting anticancer potential. A dose-dependent toxicity and cytotoxicity are observed. The brine shrimp lethality assay (LC50: 274.26 mg/mL) indicated low cytotoxicity, while MCF-7 breast cancer cell line studies (IC50: 42.49 µg/mL) showed promising anticancer activity. These findings support S. inaequalifolia as a potential source of therapeutic agents, warranting further molecular and clinical investigations.